Basic information
- CAS
63870-02-0- Standard SMILES
CC1=CC(=O)Nc2ccccc2S1- InChIKey
XMCREDZXYDRQBF-UHFFFAOYSA-N- Molecular formula
- C10H9NOS
- Average molar mass
- 191.25 g/mol
- Monoisotopic mass
- 191.04048508
Names & identifiers
- Preferred name
- 2-Methyl-1,5-benzothiazepin-4(5H)-one
- IUPAC
- 2-methyl-5H-1,5-benzothiazepin-4-one
- English name
- 2-methyl-1,5-benzothiazepin-4(5H)-one
- Molecular formula
- C10H9NOS
- Molecular weight
- 191.25
Names & synonyms
2-Methyl-1,5-benzothiazepin-4(5H)-one1,5-BENZOTHIAZEPIN-4(5H)-ONE, 2-METHYL-EINECS 264-521-7L97VEW4UQUNSC 117330BRN 0143616UNII-L97VEW4UQUNSC-117330DTXSID102133864-27-00-02813 (Beilstein Handbook Reference)RefChem:87979DTXCID10135877
Show more names
264-521-7XMCREDZXYDRQBF-UHFFFAOYSA-N63870-02-0NSC117330MLS0027067122-methyl-5H-1,5-benzothiazepin-4-oneCHEMBL1891352SCHEMBL10352648
Database identifiers
- CAS
63870-02-0- PubChem CID
- 44913
- DTXSID
DTXSID10213386- ChEMBL
CHEMBL1891352- UNII
- L97VEW4UQU
- EC Number
- 264-521-7
- Nikkaji
- J65.522H
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 249
Physicochemical properties
- FDA UNII
- 97 VEW4UQU · L97VEW4UQU
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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