Basic information
- CAS
100333-45-7- Standard SMILES
CC12CCCCC1=C(F)C(F)(F)S2- InChIKey
XUQQKAFRTLETGP-UHFFFAOYSA-N- Molecular formula
- C9H11F3S
- Average molar mass
- 208.25 g/mol
- Monoisotopic mass
- 208.05335601
Names & identifiers
- Preferred name
- 2,2,3-Trifluoro-7a-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene
- IUPAC
- 2,2,3-trifluoro-7a-methyl-4,5,6,7-tetrahydro-1-benzothiophene
Names & synonyms
100333-45-72,2,3-Trifluoro-7a-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiopheneDTXSID10905390RefChem:1058982DTXCID401334494NSC6649512,2,3-Trifluoro-7a-methyl-2,4,5,6,7-hexahydrobenzothiopheneBENZO(b)THIOPHENE, 2,4,5,6,7,7a-HEXAHYDRO-2,2,3-TRIFLUORO-7a-METHYL-CHEMBL2003201XUQQKAFRTLETGP-UHFFFAOYSA-NNSC-664951NCI60_022365
Show more names
2,2,3-trifluoro-7a-methyl-4,5,6,7-tetrahydrobenzothiophene
Database identifiers
- CAS
100333-45-7- PubChem CID
- 57787
- DTXSID
DTXSID10905390- ChEMBL
CHEMBL2003201- Nikkaji
- J67.795G
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 25.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 272
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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