Dimethyldithiocarbamic acid

HCID 6599CAS 79-45-8

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Basic information

Standard SMILES: CN(C)C(=S)S
InChIKey: MZGNSEAPZQGJRB-UHFFFAOYSA-N
Molecular formula: C3H7NS2
Average molar mass: 121.23 g/mol
Monoisotopic mass: 121.00199122

Overview

Dimethyldithiocarbamic acid is a member of the class of dithiocarbamic acids that is dimethylcarbamic acid in which both of the oxygens are replaced by sulfur. It is a conjugate acid of a dimethyldithiocarbamate.

Names & identifiers

Preferred name: Dimethyldithiocarbamic acid
IUPAC: dimethylcarbamodithioic acid
English name: N,N-Dimethyldithiocarbamic acid
Molecular formula: C3H7NS2
Molecular weight: 121.22

Names & synonyms

Dimethyldithiocarbamic acidDIMETHYLCARBAMODITHIOIC ACID79-45-8N,N-Dimethyldithiocarbamic acidCarbamic acid, dimethyldithio-Carbamodithioic acid, dimethyl-Carbamodithioic acid, N,N-dimethyl-UNII-2IMH4383Z4BRN 17408462IMH4383Z4N,N-dimethyldithiocarbamateDTXSID2043797

Show more names

Carbamodithioic acid,N,N-dimethyl-Carbamodithioic acid, dimethyl- (9ci)

CHEBI:830614-04-00-00233 (Beilstein Handbook Reference)NSC-49508NSC-70080NSC-70081RefChem:134344DTXCID0023797Carbamodithioic acid, dimethyl-(9CI)

Database identifiers

CAS: 79-45-8
PubChem CID: 6599
DTXSID: DTXSID2043797
ChEMBL: CHEMBL1208358
ChEBI: CHEBI:83061
UNII: 2IMH4383Z4
Nikkaji: J56.152E

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 36.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 6
Formal charge: 0
Complexity: 59.8

Experimental & physicochemical properties

PesticidesEnvironmental transformation -> Pesticides (parent, predecessor)

Physicochemical properties

Boiling point: 129.4 · 129.4±23.0 °C(Predicted)
Density: 1.161 · 1.161±0.06 g/cm3(Predicted)
pka: 4.21 · 4.21±0.60(Predicted)
EWG's Food Scores: 1 · 1
FDA UNII: 2 IMH4383Z4 · 2IMH4383Z4
EPA Substance Registry System: Carbamodithioic acid, N,N-dimethyl- (79-45-8)