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

C9H12ClNS — CID 22238018

IUPAC2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride
SMILESCl.c1ccc2c(c1)CNCCS2
InChIInChI=1S/C9H11NS.ClH/c1-2-4-9-8(3-1)7-10-5-6-11-9;/h1-4,10H,5-7H2;1H
InChIKeyMHQHPDMXJONCGP-UHFFFAOYSA-N
MW201.72 g/mol
LogP2.30
Rot. Bonds

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

2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride (PubChem CID 22238018) has the molecular formula C9H12ClNS and a molecular weight of 201.72 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride
PubChem CID22238018
Molecular FormulaC9H12ClNS
Molecular Weight201.72 g/mol
Exact Mass201.04
IUPAC Name2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride
SMILESCl.c1ccc2c(c1)CNCCS2
InChIInChI=1S/C9H11NS.ClH/c1-2-4-9-8(3-1)7-10-5-6-11-9;/h1-4,10H,5-7H2;1H
InChIKeyMHQHPDMXJONCGP-UHFFFAOYSA-N
XLogP2.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.72
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride?
The IUPAC name of 2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride (CID 22238018) is 2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride.
What is the SMILES notation for 2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride?
The canonical SMILES for 2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride is Cl.c1ccc2c(c1)CNCCS2.
What is the InChIKey of 2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride?
The InChIKey is MHQHPDMXJONCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS.ClH/c1-2-4-9-8(3-1)7-10-5-6-11-9;/h1-4,10H,5-7H2;1H.
What are the key properties of 2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride?
2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride has a molecular weight of 201.72 g/mol, XLogP of 2.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride is sourced from PubChem (CID 22238018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).