ContaminantDB: PHENYL DISULFIDE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:22:13 UTC

Update Date

2016-11-09 01:09:52 UTC

Accession Number

CHEM007172

Identification

Common Name

PHENYL DISULFIDE

Class

Small Molecule

Description

Diphenyl disulfide is a flavouring ingredient Diphenyl disulfide is the chemical compound with the formula [C6H5S]2. This colorless crystalline material is often abbreviated Ph2S2. It is one of the most popular organic disulfides used in organic synthesis. Minor contamination by thiophenol is responsible for the disagreeable odour associated with this compound

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Diphenyl disulphide	Generator
12-Diphenyldisulfane	ChEMBL, HMDB
12-Diphenyldisulphane	Generator, HMDB
(Phenyldisulfanyl)benzene	HMDB
1,1'-Dithiodibenzene	HMDB
Biphenyl disulfide	HMDB
Diphenyldisulfide	HMDB
Disulfide diphenyl	HMDB
Disulfide, diphenyl	HMDB
Dithiobisbenzene	HMDB
FEMA 3225	HMDB
Phenyl disulfide	HMDB
Phenyl disulfide, 8ci	HMDB
Phenyldisulfanyl-benzene	HMDB
Phenyldithiobenzene	HMDB
(Phenyldisulphanyl)benzene	Generator
Diphenyl disulfide	MeSH

Chemical Formula

C₁₂H₁₀S₂

Average Molecular Mass

218.338 g/mol

Monoisotopic Mass

218.022 g/mol

CAS Registry Number

882-33-7

IUPAC Name

(phenyldisulfanyl)benzene

Traditional Name

diphenyl disulfide

SMILES

S(SC1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C12H10S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H

InChI Key

GUUVPOWQJOLRAS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Organic disulfide
Sulfenyl compound
Hydrocarbon derivative
Organosulfur compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.0052 g/L	ALOGPS
logP	4.51	ALOGPS
logP	4.57	ChemAxon
logS	-4.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.46 m³·mol⁻¹	ChemAxon
Polarizability	22.82 Å³	ChemAxon
Number of Rings	2	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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-066r-4930000000-114dfaf5f4b91fdb223f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-066r-9830000000-b8d959ffbb40a50bbd74	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-066r-8950000000-606fa4f2d89db624bc13	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-066r-4930000000-114dfaf5f4b91fdb223f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-066r-9830000000-b8d959ffbb40a50bbd74	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-066r-8950000000-606fa4f2d89db624bc13	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-016r-9460000000-dff376c92efa059c2acc	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	splash10-014i-0290000000-4b09e98c2688ed8c9ec4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0190000000-50c6f5dc2449f5216e65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pc0-9500000000-8e47504e67d74081ffe3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-de3420950415685a9201	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0930000000-5f449604f0be64ddf20f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066r-1980000000-f6bccfb9ae3fe4233207	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0090000000-9d156de59fb75b41f6ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-2290000000-3785bf87e7f1ce002b4f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9500000000-103f2e55314a940779c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-90256a71e554c8e9524e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-90256a71e554c8e9524e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-092c-2930000000-7cbd7eb63aac24421f11	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

HMDB0031823

FooDB ID

FDB008501

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

Diphenyl disulfide

Chemspider ID

12861

ChEBI ID

Not Available

PubChem Compound ID

13436

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.

PHENYL DISULFIDE (CHEM007172)

Structure for CHEM007172: PHENYL DISULFIDE