Basic information
- CAS
17954-38-0- Standard SMILES
CCSC(=O)N1C=Cc2ccccc2C1C#N- InChIKey
GCDCPALIVWAHIG-UHFFFAOYSA-N- Molecular formula
- C13H12N2OS
- Average molar mass
- 244.31 g/mol
- Monoisotopic mass
- 244.06703418
Names & identifiers
- Preferred name
- s-Ethyl 1-cyanoisoquinoline-2(1h)-carbothioate
- IUPAC
- S-ethyl 1-cyano-1H-isoquinoline-2-carbothioate
Names & synonyms
17954-38-0s-ethyl 1-cyanoisoquinoline-2(1h)-carbothioateNSC148791DTXSID80302099NSC-148791
Database identifiers
- CAS
17954-38-0- PubChem CID
- 288102
- DTXSID
DTXSID80302099
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 69.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 371
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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