Basic information
- CAS
95353-49-4- Standard SMILES
CC(=O)C=Cc1nc2ccccc2s1- InChIKey
ITTUDUPJFJLMHD-UHFFFAOYSA-N- Molecular formula
- C11H9NOS
- Average molar mass
- 203.26 g/mol
- Monoisotopic mass
- 203.04048508
Names & identifiers
- Preferred name
- 3-Buten-2-one, 4-(2-benzothiazolyl)-
- IUPAC
- 4-(1,3-benzothiazol-2-yl)but-3-en-2-one
- English name
- 3-Buten-2-one,4-(2-benzothiazolyl)-(9CI)
- Molecular formula
- C11H9NOS
- Molecular weight
- 203.26
Names & synonyms
3-Buten-2-one, 4-(2-benzothiazolyl)-95353-49-4DB-2715224-(1,3-benzothiazol-2-yl)but-3-en-2-one3-Buten-2-one,4-(2-benzothiazolyl)-(9CI)
Database identifiers
- CAS
95353-49-4- PubChem CID
- 86116421
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 58.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 252
Physicochemical properties
- Boiling point
- 364.6 · 364.6±44.0 °C(Predicted)
- Density
- 1.263 · 1.263±0.06 g/cm3(Predicted)
- pka
- 0.9 · 0.90±0.10(Predicted)
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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