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

C10H14ClNS — CID 23366694

IUPAC6-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride
SMILESCc1cccc2c1CNCCS2.Cl
InChIInChI=1S/C10H13NS.ClH/c1-8-3-2-4-10-9(8)7-11-5-6-12-10;/h2-4,11H,5-7H2,1H3;1H
InChIKeyNJZLMTUYIGREBK-UHFFFAOYSA-N
MW215.75 g/mol
LogP2.61
Rot. Bonds

About 6-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride

6-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride (PubChem CID 23366694) has the molecular formula C10H14ClNS and a molecular weight of 215.75 g/mol. Its IUPAC name is 6-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride.

Molecular Properties

Compound Name6-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride
PubChem CID23366694
Molecular FormulaC10H14ClNS
Molecular Weight215.75 g/mol
Exact Mass215.05
IUPAC Name6-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride
SMILESCc1cccc2c1CNCCS2.Cl
InChIInChI=1S/C10H13NS.ClH/c1-8-3-2-4-10-9(8)7-11-5-6-12-10;/h2-4,11H,5-7H2,1H3;1H
InChIKeyNJZLMTUYIGREBK-UHFFFAOYSA-N
XLogP2.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.75
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride?
The IUPAC name of 6-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride (CID 23366694) is 6-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride.
What is the SMILES notation for 6-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride?
The canonical SMILES for 6-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride is Cc1cccc2c1CNCCS2.Cl.
What is the InChIKey of 6-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride?
The InChIKey is NJZLMTUYIGREBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS.ClH/c1-8-3-2-4-10-9(8)7-11-5-6-12-10;/h2-4,11H,5-7H2,1H3;1H.
What are the key properties of 6-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride?
6-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride has a molecular weight of 215.75 g/mol, XLogP of 2.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine;hydrochloride is sourced from PubChem (CID 23366694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).