2-Cyano-2-(4-methylphenyl)ethanedithioic acid
Basic information
- CAS
783301-35-9- Standard SMILES
Cc1ccc(C(C#N)C(=S)S)cc1- InChIKey
APKCEYBRYOSPAS-UHFFFAOYSA-N- Molecular formula
- C10H9NS2
- Average molar mass
- 207.3 g/mol
- Monoisotopic mass
- 207.01764164
Names & identifiers
- Preferred name
- 2-Cyano-2-(4-methylphenyl)ethanedithioic acid
- IUPAC
- 2-cyano-2-(4-methylphenyl)ethanedithioic acid
- English name
- Benzeneethane(dithioic) acid, alpha-cyano-4-methyl- (9CI)
- Molecular formula
- C10H9NS2
- Molecular weight
- 207.31516
Names & synonyms
Benzeneethane(dithioic) acid, α-cyano-4-methyl-Benzeneethane(dithioic) acid, alpha-cyano-4-methyl- (9CI)
Database identifiers
- CAS
783301-35-9- PubChem CID
- 131859417
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 56.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 233
Physicochemical properties
- Boiling point
- 329.5 · 329.5±52.0 °C(Predicted)
- Density
- 1.232 · 1.232±0.06 g/cm3(Predicted)
- pka
- 2.18 · 2.18±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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