1,5-Benzothiazepine
Basic information
- CAS
265-13-4- Standard SMILES
C1=CSc2ccccc2N=C1- InChIKey
KJFRSZASZNLCDF-UHFFFAOYSA-N- Molecular formula
- C9H7NS
- Average molar mass
- 161.23 g/mol
- Monoisotopic mass
- 161.0299204
Names & identifiers
- Preferred name
- 1,5-Benzothiazepine
- IUPAC
- 1,5-benzothiazepine
- English name
- 1,5-benzothiazepine
- Molecular formula
- C9H7NS
- Molecular weight
- 161.22
Names & synonyms
1,5-Benzothiazepine265-13-4DTXSID00604921RefChem:73429DTXCID70555678SCHEMBL323897
Database identifiers
- CAS
265-13-4- PubChem CID
- 20307232
- DTXSID
DTXSID00604921- Nikkaji
- J372.679G
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 37.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 186
Physicochemical properties
- Boiling point
- 270.7 · 270.7±40.0 °C(Predicted)
- Density
- 1.15 · 1.15±0.1 g/cm3(Predicted)
- pka
- 4.11 · 4.11±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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