Basic information
- CAS
875340-89-9- Standard SMILES
COc1ccccc1CC(=O)N=C=S- InChIKey
FNVSWWVCCSKXMX-UHFFFAOYSA-N- Molecular formula
- C10H9NO2S
- Average molar mass
- 207.25 g/mol
- Monoisotopic mass
- 207.03539953
Names & identifiers
- Preferred name
- (2-Methoxy-phenyl)-acetyl isothiocyanate
- IUPAC
- 2-(2-methoxyphenyl)acetyl isothiocyanate
Names & synonyms
(2-methoxy-phenyl)-acetyl isothiocyanateSCHEMBL3562956FNVSWWVCCSKXMX-UHFFFAOYSA-NDTXSID7012883532-Methoxybenzeneacetyl isothiocyanate(2-Methoxyphenyl)acetyl isothiocyanate2-(2-methoxyphenyl)acetyl isothiocyanate875340-89-9
Database identifiers
- CAS
875340-89-9- PubChem CID
- 21890860
- DTXSID
DTXSID701288353
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 70.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 249
Related reactions
24 records
Compound notes
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