ContaminantDB: N,N-Diethyldithiocarbamic acid methyl ester

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:31:57 UTC

Update Date

2016-11-09 01:23:01 UTC

Accession Number

CHEM043992

Identification

Common Name

N,N-Diethyldithiocarbamic acid methyl ester

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
Methyl diethyldithiocarbamic acid	Generator
Diethyldithiocarbamate methyl ester	MeSH
Me-DTC	MeSH
Diethylthiocarbamic acid methyl ester	MeSH

Chemical Formula

C₆H₁₃NS₂

Average Molecular Mass

163.300 g/mol

Monoisotopic Mass

163.049 g/mol

CAS Registry Number

686-07-7

IUPAC Name

N,N-diethyl(methylsulfanyl)carbothioamide

Traditional Name

methyl diethyldithiocarbamate

SMILES

CCN(CC)C(=S)SC

InChI Identifier

InChI=1S/C6H13NS2/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3

InChI Key

JYRXPFCUABYLPD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dithiocarbamic acid esters. These are organosulfur compounds with the general formula R3SC(=S)N(R1)R2; R1-R2 = H or organyl group, R3 = organyl.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Dithiocarbamic acids and derivatives

Sub Class

Dithiocarbamic acid esters

Direct Parent

Dithiocarbamic acid esters

Alternative Parents

Substituents

Dithiocarbamic acid ester
Sulfenyl compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen 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	0.26 g/L	ALOGPS
logP	1.7	ALOGPS
logP	2.39	ChemAxon
logS	-2.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	49.67 m³·mol⁻¹	ChemAxon
Polarizability	18.03 Å³	ChemAxon
Number of Rings	0	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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00or-9400000000-e765f0fbecd797db61c0	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	splash10-03di-1900000000-4efede770508c8bc5813	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0159-5900000000-93d1035a536e9ea96cdd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-1e2f9b8ae1f9991201a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-4fe6894535ed3b8eaf8b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03mi-7900000000-f7e2f8c6f9cb110a2ba0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000e-9100000000-e27f05931540cd34f9b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-ebeeb8de2ef2bc21f44e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-3900000000-6ba60d2fd77a020782ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9000000000-08875f1c72ac0f2469f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-f879c326efe6cfb9a595	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

12704

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

N,N-Diethyldithiocarbamic acid methyl ester (CHEM043992)

Structure for CHEM043992: N,N-Diethyldithiocarbamic acid methyl ester