Basic information
- CAS
69053-04-9- Standard SMILES
N#CCSc1ccc(Cl)c(Cl)c1- InChIKey
CDKRZOFYUPIFBM-UHFFFAOYSA-N- Molecular formula
- C8H5Cl2NS
- Average molar mass
- 218.1 g/mol
- Monoisotopic mass
- 216.9519757
Names & identifiers
- Preferred name
- [(3,4-Dichlorophenyl)sulfanyl]acetonitrile
- IUPAC
- 2-(3,4-dichlorophenyl)sulfanylacetonitrile
Names & synonyms
69053-04-9[(3,4-Dichlorophenyl)sulfanyl]acetonitrileSCHEMBL6812238DTXSID80594952CDKRZOFYUPIFBM-UHFFFAOYSA-N(3,4-dichlorophenylthio)acetonitrile(3,4-Dichlorophenylthio)-acetonitrileAKOS014852479
Database identifiers
- CAS
69053-04-9- PubChem CID
- 18542995
- DTXSID
DTXSID80594952
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 49.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 189
Related reactions
4 records
Compound notes
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