ContaminantDB: S,S-dimethyl cyanoimidodithiocarbonate

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:13:59 UTC

Update Date

2016-11-09 01:23:20 UTC

Accession Number

CHEM045406

Identification

Common Name

S,S-dimethyl cyanoimidodithiocarbonate

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Dimethyl cyanocarbonimidodithioate	MeSH
DMCCT	MeSH

Chemical Formula

C₄H₆N₂S₂

Average Molecular Mass

146.230 g/mol

Monoisotopic Mass

145.997 g/mol

CAS Registry Number

10191-60-3

IUPAC Name

[bis(methylsulfanyl)methylidene](cyano)amine

Traditional Name

[bis(methylsulfanyl)methylidene](cyano)amine

SMILES

CSC(SC)=NC#N

InChI Identifier

InChI=1S/C4H6N2S2/c1-7-4(8-2)6-3-5/h1-2H3

InChI Key

IULFXBLVJIPESI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as propargyl-type 1,3-dipolar organic compounds. These are organic 1,3-dipolar compounds with the general structure X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O).

Kingdom

Organic compounds

Super Class

Organic 1,3-dipolar compounds

Class

Propargyl-type 1,3-dipolar organic compounds

Sub Class

Not Available

Direct Parent

Propargyl-type 1,3-dipolar organic compounds

Alternative Parents

Substituents

Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Imine
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	6.51 g/L	ALOGPS
logP	0.79	ALOGPS
logP	2.27	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	36.15 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	39.54 m³·mol⁻¹	ChemAxon
Polarizability	14.52 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-d771d931353188d4c764	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-3900000000-00cd6d3cd8fdf7071239	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-9300000000-e21569335ef2efee63c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0007-5900000000-5ead9799371db3f4a124	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-9300000000-d36079c34fe0d1dc1939	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-585f9e77bd4f4552bde2	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

Not Available

FooDB ID

Not Available

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

66289

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

S,S-dimethyl cyanoimidodithiocarbonate (CHEM045406)

Structure for CHEM045406: S,S-dimethyl cyanoimidodithiocarbonate