Basic information
- CAS
338750-29-1- Standard SMILES
FC(F)=C(F)CCSc1nc2ccccc2[nH]1- InChIKey
YYTIKIUDKMBJKP-UHFFFAOYSA-N- Molecular formula
- C11H9F3N2S
- Average molar mass
- 258.26 g/mol
Names & identifiers
- Preferred name
- 2-[(3,4,4-trifluoro-3-butenyl)sulfanyl]-1H-1,3-benzimidazole
- IUPAC
- 2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-benzimidazole
- English name
- 1H-1,3-Benzimidazol-2-yl 3,4,4-trifluoro-3-butenyl sulfide
- Molecular formula
- C11H9F3N2S
- Molecular weight
- 258.26
Names & synonyms
338750-29-1MFCD014438282-[(3,4,4-trifluoro-3-butenyl)sulfanyl]-1H-1,3-benzimidazole2-[(3,4,4-trifluorobut-3-en-1-yl)sulfanyl]-1H-1,3-benzodiazole2-(3,4,4-trifluorobut-3-enylsulfanyl)-1H-benzimidazoleCHEMBL3415390AKOS0050928384N-7312-((3,4,4-Trifluorobut-3-en-1-yl)thio)-1H-benzo[d]imidazole1H-Benzimidazole, 2-[(3,4,4-trifluoro-3-buten-1-yl)thio]-1H-1,3-Benzimidazol-2-yl 3,4,4-trifluoro-3-butenyl sulfide
Database identifiers
- CAS
338750-29-1- ChEMBL
CHEMBL3415390
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 54 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 294
Physicochemical properties
- Boiling point
- 384.9 · 384.9±52.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 10.73 · 10.73±0.10(Predicted)
Chemistry & industry
Suppliers3 total
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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