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

C9H12ClNO2S — CID 22238025

IUPAC2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
SMILESCl.O=S1(=O)CCNCc2ccccc21
InChIInChI=1S/C9H11NO2S.ClH/c11-13(12)6-5-10-7-8-3-1-2-4-9(8)13;/h1-4,10H,5-7H2;1H
InChIKeyKAIOPMIXEGRIDU-UHFFFAOYSA-N
MW233.72 g/mol
LogP0.99
Rot. Bonds

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

2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride (PubChem CID 22238025) has the molecular formula C9H12ClNO2S and a molecular weight of 233.72 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
PubChem CID22238025
Molecular FormulaC9H12ClNO2S
Molecular Weight233.72 g/mol
Exact Mass233.03
IUPAC Name2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
SMILESCl.O=S1(=O)CCNCc2ccccc21
InChIInChI=1S/C9H11NO2S.ClH/c11-13(12)6-5-10-7-8-3-1-2-4-9(8)13;/h1-4,10H,5-7H2;1H
InChIKeyKAIOPMIXEGRIDU-UHFFFAOYSA-N
XLogP0.99
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 ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 38338
3-(Benzylamino)-1lambda6-thiolane-1,1-dione hydrochloride
CID 24251361
2-(Methanesulfonyl)benzylamine hydrochloride
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2,3,4,5-Tetrahydro-1,4-benzothiazepine hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
The IUPAC name of 2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride (CID 22238025) is 2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride.
What is the SMILES notation for 2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
The canonical SMILES for 2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride is Cl.O=S1(=O)CCNCc2ccccc21.
What is the InChIKey of 2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
The InChIKey is KAIOPMIXEGRIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S.ClH/c11-13(12)6-5-10-7-8-3-1-2-4-9(8)13;/h1-4,10H,5-7H2;1H.
What are the key properties of 2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride has a molecular weight of 233.72 g/mol, XLogP of 0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride is sourced from PubChem (CID 22238025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).