ContaminantDB: S-Propyl 1-propanesulfinothioate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 00:27:54 UTC

Update Date

2016-11-09 01:18:41 UTC

Accession Number

CHEM028446

Identification

Common Name

S-Propyl 1-propanesulfinothioate

Class

Small Molecule

Description

A sulfinic acid derivative obtained by formal condensation of propanethiosulfinic acid with propanethiol.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Propanesulfinothioic acid, S-propyl ester	ChEBI
Dipropyl thiosulfinate	ChEBI
Propyl propanethiosulfinate	ChEBI
Propyl propylthiosulfinate	ChEBI
S-Propyl propane-1-thiosulfinate	ChEBI
1-Propanesulfinothioate, S-propyl ester	Generator
1-Propanesulphinothioate, S-propyl ester	Generator
1-Propanesulphinothioic acid, S-propyl ester	Generator
Dipropyl thiosulfinic acid	Generator
Dipropyl thiosulphinate	Generator
Dipropyl thiosulphinic acid	Generator
Propyl propanethiosulfinic acid	Generator
Propyl propanethiosulphinate	Generator
Propyl propanethiosulphinic acid	Generator
Propyl propylthiosulfinic acid	Generator
Propyl propylthiosulphinate	Generator
Propyl propylthiosulphinic acid	Generator
S-Propyl propane-1-thiosulfinic acid	Generator
S-Propyl propane-1-thiosulphinate	Generator
S-Propyl propane-1-thiosulphinic acid	Generator
S-Propyl 1-propanesulfinothioic acid	Generator
S-Propyl 1-propanesulphinothioate	Generator
S-Propyl 1-propanesulphinothioic acid	Generator
O-Benzoylthiamine	HMDB
S-Propyl 1-propanesulfinothioate, 9ci	HMDB
S-Propyl 1-propanesulfinothioate	ChEBI
S-Propyl propanethiosulfinic acid	Generator
S-Propyl propanethiosulphinate	Generator
S-Propyl propanethiosulphinic acid	Generator

Chemical Formula

C₆H₁₄OS₂

Average Molecular Mass

166.305 g/mol

Monoisotopic Mass

166.049 g/mol

CAS Registry Number

1948-52-3

IUPAC Name

1-[(propane-1-sulfinyl)sulfanyl]propane

Traditional Name

1-[(propane-1-sulfinyl)sulfanyl]propane

SMILES

CCCSS(=O)CCC

InChI Identifier

InChI=1S/C6H14OS2/c1-3-5-8-9(7)6-4-2/h3-6H2,1-2H3

InChI Key

XPRZAEWSYWTDSQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Thiosulfinic acid esters

Sub Class

Not Available

Direct Parent

Thiosulfinic acid esters

Alternative Parents

Substituents

Thiosulfinic acid ester
Sulfenyl compound
Sulfinyl compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	9.19 g/L	ALOGPS
logP	1.61	ALOGPS
logP	2.16	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	45.15 m³·mol⁻¹	ChemAxon
Polarizability	18.65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-37690ceb5acce975e461	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0100-7900000000-2990d7589563e9b87111	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00or-9700000000-ea39fe8792ca9f4260ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-9400000000-18bcdb07e91d82b27536	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9000000000-a400404fbf5684b4db1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00xr-1900000000-e1135702d7a884763c3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-8900000000-0eecf68659fed5e309dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000f-9100000000-e50e5e6fbdd9842dc23e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004l-9000000000-389c3770ec59dc8c0f89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004l-9000000000-71cb4f9c5a3aac35e186	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9000000000-46be7d5b24cc81a41524	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-b3e89e9c1c3deff6c889	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-9000000000-302547d587657a4e490f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dj-9000000000-67ce4c6fb9cf7b7ec301	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0034394

FooDB ID

FDB012782

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

67333

ChEBI ID

91021

PubChem Compound ID

74761

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10820136

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21445384

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=26661932

4. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

S-Propyl 1-propanesulfinothioate (CHEM028446)

Structure for CHEM028446: S-Propyl 1-propanesulfinothioate