Basic information
- CAS
30538-01-3- Standard SMILES
CC(=O)CCSC(=S)N(C)C- InChIKey
YYWGKYKESNNUMG-UHFFFAOYSA-N- Molecular formula
- C7H13NOS2
- Average molar mass
- 191.3 g/mol
- Monoisotopic mass
- 191.04385639
Names & identifiers
- Preferred name
- Carbamodithioic acid, dimethyl-, 3-oxobutyl ester
- IUPAC
- 3-oxobutyl N,N-dimethylcarbamodithioate
- English name
- Dimethyldithiocarbamic acid 3-oxobutyl ester
- Molecular formula
- C7H13NOS2
- Molecular weight
- 191.31
Names & synonyms
30538-01-3Dimethylcarbamodithioic acid 3-oxobutyl esterCARBAMODITHIOIC ACID, DIMETHYL-, 3-OXOBUTYL ESTERBRN 1907127DTXSID60184618RefChem:332852DTXCID001071093-oxobutyl dimethylcarbamodithioateDimethyldithiocarbamic acid 3-oxobutyl esterSCHEMBL11605780Carbamodithioic acid, dimethyl-, 3-oxobutyl ester (9CI)
Database identifiers
- CAS
30538-01-3- PubChem CID
- 35374
- DTXSID
DTXSID60184618- Nikkaji
- J67.117G
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 77.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 157
Physicochemical properties
- Boiling point
- 273.3 · 273.3±42.0 °C(Predicted)
- Density
- 1.142 · 1.142±0.06 g/cm3(Predicted)
- pka
- 0.9 · 0.90±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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