{[(Trifluoromethyl)thio]ethynyl}benzene
Basic information
- CAS
2002-89-3- Standard SMILES
FC(F)(F)SC#Cc1ccccc1- InChIKey
XMGKHJYSXPUKNW-UHFFFAOYSA-N- Molecular formula
- C9H5F3S
- Average molar mass
- 202.2 g/mol
- Monoisotopic mass
- 202.00640582
Names & identifiers
- Preferred name
- {[(Trifluoromethyl)thio]ethynyl}benzene
- IUPAC
- 2-(trifluoromethylsulfanyl)ethynylbenzene
Names & synonyms
{[(trifluoromethyl)thio]ethynyl}benzene2002-89-32-(trifluoromethylsulfanyl)ethynylbenzeneXMGKHJYSXPUKNW-UHFFFAOYSA-NDTXSID901269505[2-[(Trifluoromethyl)thio]ethynyl]benzene{[(Trifluoromethyl)sulfanyl]ethynyl}benzenebenzene, [[(trifluoromethyl)thio]ethynyl]-InChI=1/C9H5F3S/c10-9(11,12)13-7-6-8-4-2-1-3-5-8/h1-5
Database identifiers
- CAS
2002-89-3- PubChem CID
- 640377
- DTXSID
DTXSID901269505- Nikkaji
- J3.101.869B
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 25.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 214
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Related reactions
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Compound notes
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