ContaminantDB: S-Propyl thiosulfate

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:44:24 UTC

Update Date

2016-11-09 01:21:05 UTC

Accession Number

CHEM034200

Identification

Common Name

S-Propyl thiosulfate

Class

Small Molecule

Description

S-Propyl thiosulfate is found in onion-family vegetables. S-Propyl thiosulfate is a constituent of Allium cepa (onion).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
S-Propyl thiosulfuric acid	Generator
S-Propyl thiosulphate	Generator
S-Propyl thiosulphuric acid	Generator
(Propylsulfanyl)sulfonate	HMDB
(Propylsulphanyl)sulphonate	HMDB
(Propylsulphanyl)sulphonic acid	HMDB

Chemical Formula

C₃H₈O₃S₂

Average Molecular Mass

156.224 g/mol

Monoisotopic Mass

155.991 g/mol

CAS Registry Number

Not Available

IUPAC Name

(propylsulfanyl)sulfonic acid

Traditional Name

propylsulfanylsulfonic acid

SMILES

CCCSS(O)(=O)=O

InChI Identifier

InChI=1S/C3H8O3S2/c1-2-3-7-8(4,5)6/h2-3H2,1H3,(H,4,5,6)

InChI Key

XXRSQNIODUGKPF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as s-alkyl thiosulfates. These are organosulfur compounds that contain a alkyl chain that is attached to the sulfur atom of thiosulfuric acid (or its conjugated base).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic thiosulfuric acids and derivatives

Sub Class

S-alkyl thiosulfates

Direct Parent

S-alkyl thiosulfates

Alternative Parents

Substituents

S-alkyl thiosulfate
Sulfenyl 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	15.4 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	0.91	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	34.02 m³·mol⁻¹	ChemAxon
Polarizability	14.29 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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	splash10-004l-9200000000-fd76a216e856925a55b0	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	splash10-0udi-4900000000-f6dd98b8e8345b98ddaf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Negative	splash10-0udi-4900000000-4ec2367fec604ef3183d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-6900000000-df6779607208b78fc6f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9200000000-0b5fc323b5ca63095530	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-f996d8e5ef8aeffea6ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ue9-4900000000-2a52fdf2fc77fbb32252	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0059-9200000000-9d23c1e8e8414d935d01	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000f-9100000000-d1ace0533e0eb85ee9d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9100000000-a679be1907e2e4284eb7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-0108e8acb5ab5c4da55e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-d9417dd052d1a0d5e03b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9300000000-50ace7222c22de061380	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-b5d187eaa9c190d8afd4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-9828d66ce601543c48eb	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

HMDB0041066

FooDB ID

FDB020941

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

2341095

ChEBI ID

169710

PubChem Compound ID

3083960

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

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

S-Propyl thiosulfate (CHEM034200)

Structure for CHEM034200: S-Propyl thiosulfate