ContaminantDB: Propyl 1-(propylsulfinyl)propyl disulfide

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:40:42 UTC

Update Date

2016-11-09 01:18:26 UTC

Accession Number

CHEM027345

Identification

Common Name

Propyl 1-(propylsulfinyl)propyl disulfide

Class

Small Molecule

Description

Propyl 1-(propylsulfinyl)propyl disulfide is found in onion-family vegetables. Propyl 1-(propylsulfinyl)propyl disulfide is a constituent of Allium tricoccum (wood leek).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Propyl 1-(propylsulphinyl)propyl disulphide	Generator
1-(Propane-1-sulphinyl)-1-(propyldisulphanyl)propane	HMDB

Chemical Formula

C₉H₂₀OS₃

Average Molecular Mass

240.450 g/mol

Monoisotopic Mass

240.068 g/mol

CAS Registry Number

Not Available

IUPAC Name

1-(propane-1-sulfinyl)-1-(propyldisulfanyl)propane

Traditional Name

1-(propane-1-sulfinyl)-1-(propyldisulfanyl)propane

SMILES

CCCSSC(CC)S(=O)CCC

InChI Identifier

InChI=1S/C9H20OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h9H,4-8H2,1-3H3

InChI Key

NIBWKLISDHVING-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Sulfoxides

Sub Class

Not Available

Direct Parent

Sulfoxides

Alternative Parents

Substituents

Dialkyldisulfide
Sulfoxide
Organic disulfide
Sulfenyl compound
Sulfinyl compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	0.6 g/L	ALOGPS
logP	3.28	ALOGPS
logP	2.78	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-6.7	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	8	ChemAxon
Refractivity	68.52 m³·mol⁻¹	ChemAxon
Polarizability	26.66 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	splash10-0006-9610000000-def805620e06e2b97926	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9630000000-f43aae905bdd67503a47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6u-9700000000-9ad45c7443058ddbcebc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9100000000-da1d3e546c79ed5ddaf2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000g-7950000000-c68c0de614f5bb014498	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0097-9600000000-fdc44dbaa5314651e1aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-9400000000-786371ff0d9a040bc721	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05r4-3910000000-4c6942cf43d8125bbcc7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004l-9000000000-8bdb9ebe8ed16e99f968	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9000000000-b8a16352a576d2e6877f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9220000000-67262e78571c5575dfd9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-ae527df5ddbd6c13db49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-022d-9000000000-0ab4eeae12d31ec35b4f	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

HMDB0033071

FooDB ID

FDB011065

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

35013539

ChEBI ID

174238

PubChem Compound ID

85752107

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.

Propyl 1-(propylsulfinyl)propyl disulfide (CHEM027345)

Structure for CHEM027345: Propyl 1-(propylsulfinyl)propyl disulfide