Basic information
- CAS
113793-67-2- Standard SMILES
CC1=C(C(=O)Sc2ccccc2)C(C)(C)CCC1- InChIKey
JOONXUUCYQZBAR-UHFFFAOYSA-N- Molecular formula
- C16H20OS
- Average molar mass
- 260.4 g/mol
- Monoisotopic mass
- 260.12348643
Names & identifiers
- Preferred name
- S-Phenyl 2,6,6-trimethylcyclohex-1-ene-1-carbothioate
- IUPAC
- S-phenyl 2,6,6-trimethylcyclohexene-1-carbothioate
Names & synonyms
113793-67-2S-Phenyl 2,6,6-trimethylcyclohex-1-ene-1-carbothioateDTXSID70554868
Database identifiers
- CAS
113793-67-2- PubChem CID
- 14042467
- DTXSID
DTXSID70554868
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 348
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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