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Basic information
- CAS
111888-32-5- Standard SMILES
COC1=Nc2ccccc2S(=O)(=O)C=C1- InChIKey
RMBDJWKSEQLZLA-UHFFFAOYSA-N- Molecular formula
- C10H9NO3S
- Average molar mass
- 223.25 g/mol
- Monoisotopic mass
- 223.03031432
Names & identifiers
- Preferred name
- 1,1-Dioxido-1,5-benzothiazepin-4-yl methyl ether
- IUPAC
- 4-methoxy-1lambda6,5-benzothiazepine 1,1-dioxide
Names & synonyms
111888-32-51,1-Dioxido-1,5-benzothiazepin-4-yl methyl etherNSC619102NSC 619102NSC-6191024-Methoxy-1,1-dioxideTBF5DGF3NM4-Methoxy-1,5-benzothiazepine 1,1-dioxideCHEMBL1996747DTXSID20149763NCI60_0056884-Methoxy-1,5-benzothiazepine-1,1-dioxide
Show more names
1,5-Benzothiazepine, 4-methoxy-, 1,1-dioxide4-methoxy-1lambda6,5-benzothiazepine-1,1-dione4-methoxy-1$l^{6},5-benzothiazepine 1,1-dioxide4-Methoxy-1H-1lambda~6~,5-benzothiazepine-1,1-dione
Database identifiers
- CAS
111888-32-5- PubChem CID
- 358940
- DTXSID
DTXSID20149763- ChEMBL
CHEMBL1996747- UNII
- TBF5DGF3NM
Properties
Computed structural propertiesFilling in
- XLogP
- 0.9
- Topological polar surface area
- 64.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 391
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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