ContaminantDB: xi-1-(Propylthio)-1-propanethiol

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:06:16 UTC

Update Date

2016-11-09 01:20:54 UTC

Accession Number

CHEM033351

Identification

Common Name

xi-1-(Propylthio)-1-propanethiol

Class

Small Molecule

Description

xi-1-(Propylthio)-1-propanethiol is found in onion-family vegetables. xi-1-(Propylthio)-1-propanethiol is a constituent of onion volatiles. xi-1-(Propylthio)-1-propanethiol is formed by reaction of propanol, H2S and 1-propanethiol.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(Propylsulphanyl)propane-1-thiol	HMDB

Chemical Formula

C₆H₁₄S₂

Average Molecular Mass

150.305 g/mol

Monoisotopic Mass

150.054 g/mol

CAS Registry Number

Not Available

IUPAC Name

1-(propylsulfanyl)propane-1-thiol

Traditional Name

1-(propylsulfanyl)propane-1-thiol

SMILES

CCCSC(S)CC

InChI Identifier

InChI=1S/C6H14S2/c1-3-5-8-6(7)4-2/h6-7H,3-5H2,1-2H3

InChI Key

STQMMGQDGYHHII-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hemiacetals. Hemiacetals are compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Hemiacetals

Alternative Parents

Substituents

Hemiacetal
Dithiohemiacetal
Dialkylthioether
Sulfenyl compound
Thioether
Alkylthiol
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	0.12 g/L	ALOGPS
logP	3.41	ALOGPS
logP	3.05	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	44.95 m³·mol⁻¹	ChemAxon
Polarizability	18.07 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-00bc-9500000000-784773650544ed5ccd1a	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	splash10-0ufr-5900000000-662b0ef5e257417d1beb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-054o-9500000000-82d2b473e5e3b2581024	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-1904818f1cd57c4d9c98	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kb-2900000000-9ad77e9e989cb589feac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2900000000-fc51a635fc3a95962b63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-9300000000-aa37468bdaa7398912d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9300000000-20ae50875efb84475dc3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9100000000-061305550ee3c34f0630	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-9000000000-4b13793f4d4c71e032e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-d8676640d910e77357d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0089-9100000000-85bfdaa30256344fd9a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05ai-9200000000-ddd85b5a2263ef52b745	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

HMDB0040056

FooDB ID

FDB019743

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

13552095

ChEBI ID

173641

PubChem Compound ID

20475939

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.

xi-1-(Propylthio)-1-propanethiol (CHEM033351)

Structure for CHEM033351: xi-1-(Propylthio)-1-propanethiol