Basic information
- CAS
892147-35-2- Standard SMILES
O=C(Cn1nc(-c2cccc(Br)c2)oc1=S)c1ccccc1- InChIKey
XVTPXBQESKGEMX-UHFFFAOYSA-N- Molecular formula
- C16H11BrN2O2S
- Average molar mass
- 375.2 g/mol
- Monoisotopic mass
- 373.97246
Names & identifiers
- Preferred name
- 2-(5-(3-Bromophenyl)-2-thioxo-1,3,4-oxadiazol-3(2H)-YL)-1-phenylethanone
- IUPAC
- 2-[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-1-phenylethanone
- English name
- 2-(5-(3-Bromophenyl)-2-thioxo-1,3,4-oxadiazol-3(2H)-yl)-1-phenylethanone
- Molecular formula
- C16H11BrN2O2S
- Molecular weight
- 375.24
Names & synonyms
AKOS0244048382-(5-(3-BROMOPHENYL)-2-THIOXO-1,3,4-OXADIAZOL-3(2H)-YL)-1-PHENYLETHANONEEthanone, 2-[5-(3-bromophenyl)-2-thioxo-1,3,4-oxadiazol-3(2H)-yl]-1-phenyl-
Database identifiers
- CAS
892147-35-2- PubChem CID
- 4465752
- EC Number
- 114-531-1
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 74 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 477
Physicochemical properties
- Boiling point
- 473.078 · 473.078±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.53 · 1.530±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -1.489 · -1.489±0.40(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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