Showing Compound Carbon disulfide (FDB015482)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:52 UTC

Update date

2019-11-26 03:11:39 UTC

Primary ID

FDB015482

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Carbon disulfide

Description

Carbon disulfide, also known as CS2, belongs to the class of inorganic compounds known as other non-metal sulfides. These are inorganic compounds containing a sulfur atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of other non-metals. Carbon disulfide is found, on average, in the highest concentration within kohlrabis (Brassica oleracea var. gongylodes) and milk (cow). Carbon disulfide has also been detected, but not quantified in, a few different foods, such as cabbages (Brassica oleracea var. capitata), garden onions (Allium cepa), and shiitakes (Lentinus edodes). This could make carbon disulfide a potential biomarker for the consumption of these foods. Carbon disulfide, with regard to humans, has been found to be associated with several diseases such as pervasive developmental disorder not otherwise specified, autism, ulcerative colitis, and crohn's disease; carbon disulfide has also been linked to the inborn metabolic disorder celiac disease. Based on a literature review very few articles have been published on Carbon disulfide.

CAS Number

75-15-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Carbon disulphide	ChEBI
CS2	ChEBI
Carbon bisulfide	HMDB
Carbon bisulphide	HMDB
Carbon disulphide, bsi	HMDB
Carbon sulfide (CS2)	HMDB
Dithiocarbonic anhydride	HMDB
Disulfide, carbon	MeSH, HMDB
Carbon disulfide	biospider
Carbon disulphide, BSI	db_source

Predicted Properties

Property	Value	Source
Water Solubility	1.3 g/L	ALOGPS
logP	2.25	ALOGPS
logP	1.95	ChemAxon
logS	-1.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	22.37 m³·mol⁻¹	ChemAxon
Polarizability	6.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

CS2

IUPAC name

methanedithione

InChI Identifier

InChI=1S/CS2/c2-1-3

InChI Key

QGJOPFRUJISHPQ-UHFFFAOYSA-N

Isomeric SMILES

S=C=S

Average Molecular Weight

76.141

Monoisotopic Molecular Weight

75.94414138

Classification

Description

Belongs to the class of inorganic compounds known as other non-metal sulfides. These are inorganic compounds containing a sulfur atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of other non-metals.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Other non-metal organides

Sub Class

Other non-metal sulfides

Direct Parent

Other non-metal sulfides

Alternative Parents

Inorganic sulfides

Substituents

Other non-metal sulfide
Inorganic sulfide

Molecular Framework

Not Available

External Descriptors

one-carbon compound (CHEBI:23012 )
organosulfur compound (CHEBI:23012 )
Fumigants (C19033 )
a small molecule (CPD-844 )

Ontology

Ingestion

Source:

Food

Environmental:

Tobacco smoke

Biological:

Plant

Biological location:

Biofluid and excreta:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Environmental role:

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 15.77%; S 84.23%	DFC
Melting Point	Mp -111.6°	DFC
Boiling Point	Bp297 20°	DFC
Experimental Water Solubility	2.16 mg/mL at 20 oC	YALKOWSKY,SH & HE,Y (2003)
Experimental logP	1.94	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d04 1.29	DFC
Refractive Index	n15D 1.6315	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-004i-9000000000-4fd31585d55b0b9843c4	2014-09-20	View Spectrum
Predicted GC-MS	Carbon disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-9000000000-1be1dd1539f07de91257	Spectrum
Predicted GC-MS	Carbon disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-c32b774f5ef5f9e3b3b5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-c32b774f5ef5f9e3b3b5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-c32b774f5ef5f9e3b3b5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-f8b0b78f7785ba1a8d02	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-f8b0b78f7785ba1a8d02	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-f8b0b78f7785ba1a8d02	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-05fa4e3edea82fd450a4	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-05fa4e3edea82fd450a4	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-05fa4e3edea82fd450a4	2021-09-23	View Spectrum