ContaminantDB: 1-Pentanesulfenothioic acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:10:29 UTC

Update Date

2016-11-09 01:18:01 UTC

Accession Number

CHEM025148

Identification

Common Name

1-Pentanesulfenothioic acid

Class

Small Molecule

Description

1-Pentanesulfenothioic acid is found in chives. 1-Pentanesulfenothioic acid is a constituent of chives (Allium schoenoprasum)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Pentanesulfenothioate	Generator
1-Pentanesulphenothioate	Generator
1-Pentanesulphenothioic acid	Generator
Pentyl hydrodisulfide	HMDB

Chemical Formula

C₅H₁₂S₂

Average Molecular Mass

136.279 g/mol

Monoisotopic Mass

136.038 g/mol

CAS Registry Number

86849-52-7

IUPAC Name

pentane-1-dithioperoxol

Traditional Name

pentane-1-dithioperoxol

SMILES

CCCCCSS

InChI Identifier

InChI=1S/C5H12S2/c1-2-3-4-5-7-6/h6H,2-5H2,1H3

InChI Key

DPLYGYOSWLFGGY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Sulfenyl compounds

Sub Class

Not Available

Direct Parent

Sulfenyl compounds

Alternative Parents

Hydrocarbon derivatives

Substituents

Sulfenyl compound
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	0.24 g/L	ALOGPS
logP	2.99	ALOGPS
logP	2.94	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.46	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	38.58 m³·mol⁻¹	ChemAxon
Polarizability	16.15 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dr-9800000000-d326095cea1b84498082	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dr-9800000000-d326095cea1b84498082	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9100000000-b6aaf9294b18dfc8cc78	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	splash10-00dr-9800000000-b8729d9a48b24952c5b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-6900000000-2612eb031cd486e9f616	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fu-9000000000-a94e1002ed9d6fa5f1f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0079-9800000000-221cc4e1c0279a4abbc5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0079-9600000000-40eea5137f4c84742ecc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-07rr-9000000000-a9d69dff7cee2acce9fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-9400000000-80d36cc5fbd59436d0bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9200000000-10d4d419ea7d5ffc1707	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9000000000-bda92f13cfa445b06160	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-5900000000-e606094dbb40100409e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014l-9100000000-04be510728fb81dfd182	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06r2-9000000000-4421cbddf5e968bc04df	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

HMDB0031160

FooDB ID

FDB003175

Phenol Explorer ID

Not Available

KNApSAcK ID

C00057611

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

13627664

ChEBI ID

Not Available

PubChem Compound ID

21251947

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.

1-Pentanesulfenothioic acid (CHEM025148)

Structure for CHEM025148: 1-Pentanesulfenothioic acid