Basic information
- CAS
825615-30-3- Standard SMILES
[C-]#[N+]c1ccc(C#Cc2ccc(SC(C)=O)cc2)cc1- InChIKey
AQYUDTGHMLZFMF-UHFFFAOYSA-N- Molecular formula
- C17H11NOS
- Average molar mass
- 277.3 g/mol
- Monoisotopic mass
- 277.05613515
Names & identifiers
- Preferred name
- S-{4-[(4-Isocyanophenyl)ethynyl]phenyl} ethanethioate
- IUPAC
- S-[4-[2-(4-isocyanophenyl)ethynyl]phenyl] ethanethioate
Names & synonyms
825615-30-3S-{4-[(4-Isocyanophenyl)ethynyl]phenyl} ethanethioateDTXSID30733455
Database identifiers
- CAS
825615-30-3- PubChem CID
- 60005170
- DTXSID
DTXSID30733455- Nikkaji
- J2.128.519F
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 46.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 447
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…