1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide;hydrochloride

C9H12ClNO2S — CID 72942385

IUPAC1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide;hydrochloride
SMILESCl.O=S1(=O)CCNc2ccccc2C1
InChIInChI=1S/C9H11NO2S.ClH/c11-13(12)6-5-10-9-4-2-1-3-8(9)7-13;/h1-4,10H,5-7H2;1H
InChIKeyABMLMBZOXMQMSM-UHFFFAOYSA-N
MW233.72 g/mol
LogP1.45
Rot. Bonds

About 1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide;hydrochloride

1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide;hydrochloride (PubChem CID 72942385) has the molecular formula C9H12ClNO2S and a molecular weight of 233.72 g/mol. Its IUPAC name is 1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide;hydrochloride.

Molecular Properties

Compound Name1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide;hydrochloride
PubChem CID72942385
Molecular FormulaC9H12ClNO2S
Molecular Weight233.72 g/mol
Exact Mass233.03
IUPAC Name1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide;hydrochloride
SMILESCl.O=S1(=O)CCNc2ccccc2C1
InChIInChI=1S/C9H11NO2S.ClH/c11-13(12)6-5-10-9-4-2-1-3-8(9)7-13;/h1-4,10H,5-7H2;1H
InChIKeyABMLMBZOXMQMSM-UHFFFAOYSA-N
XLogP1.45
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2,3-dihydro-1H-benzimidazole;2,3-dihydro-1H-indole
CID 142166123
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Frequently Asked Questions

What is the IUPAC name of 1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide;hydrochloride?
The IUPAC name of 1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide;hydrochloride (CID 72942385) is 1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide;hydrochloride.
What is the SMILES notation for 1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide;hydrochloride?
The canonical SMILES for 1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide;hydrochloride is Cl.O=S1(=O)CCNc2ccccc2C1.
What is the InChIKey of 1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide;hydrochloride?
The InChIKey is ABMLMBZOXMQMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S.ClH/c11-13(12)6-5-10-9-4-2-1-3-8(9)7-13;/h1-4,10H,5-7H2;1H.
What are the key properties of 1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide;hydrochloride?
1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide;hydrochloride has a molecular weight of 233.72 g/mol, XLogP of 1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5-tetrahydro-4λ6,1-benzothiazepine 4,4-dioxide;hydrochloride is sourced from PubChem (CID 72942385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).