Basic information
- CAS
111376-52-4- Standard SMILES
COC(=O)c1cccc(CC(C=O)SCCC#N)c1- InChIKey
FSHDOFWVFJGLES-UHFFFAOYSA-N- Molecular formula
- C14H15NO3S
- Average molar mass
- 277.34 g/mol
- Monoisotopic mass
- 277.07726451
Names & identifiers
- Preferred name
- 3-(3-Methoxycarbonylphenyl)-2-(2-cyanoethylthio)propanal
- IUPAC
- methyl 3-[2-(2-cyanoethylsulfanyl)-3-oxopropyl]benzoate
Names & synonyms
SCHEMBL96229593-(3-Methoxycarbonylphenyl)-2-(2-cyanoethylthio)propanalFSHDOFWVFJGLES-UHFFFAOYSA-NDTXSID701214980111376-52-4Methyl 3-[2-[(2-cyanoethyl)thio]-3-oxopropyl]benzoateMethyl 3-{2-[(2-cyanoethyl)sulfanyl]-3-oxopropyl}benzoate
Database identifiers
- CAS
111376-52-4- PubChem CID
- 20034574
- DTXSID
DTXSID701214980
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 92.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 350
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…