6-chloro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

C10H12ClNS — CID 105356321

IUPAC6-chloro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
SMILESCC1CNc2c(Cl)cccc2SC1
InChIInChI=1S/C10H12ClNS/c1-7-5-12-10-8(11)3-2-4-9(10)13-6-7/h2-4,7,12H,5-6H2,1H3
InChIKeyTWCWDPQSFUHUSM-UHFFFAOYSA-N
MW213.73 g/mol
LogP3.49
Rot. Bonds

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

6-chloro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine (PubChem CID 105356321) has the molecular formula C10H12ClNS and a molecular weight of 213.73 g/mol. Its IUPAC name is 6-chloro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine.

Molecular Properties

Compound Name6-chloro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
PubChem CID105356321
Molecular FormulaC10H12ClNS
Molecular Weight213.73 g/mol
Exact Mass213.04
IUPAC Name6-chloro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
SMILESCC1CNc2c(Cl)cccc2SC1
InChIInChI=1S/C10H12ClNS/c1-7-5-12-10-8(11)3-2-4-9(10)13-6-7/h2-4,7,12H,5-6H2,1H3
InChIKeyTWCWDPQSFUHUSM-UHFFFAOYSA-N
XLogP3.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.73
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-chloro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine with MolForge

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Launch Full Analysis

Related Compounds

2-(5-chloro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)-N-methylethanamine
CID 84630665
4-chloro-2-methyl-2,3-dihydro-1,3-benzothiazole;ethane
CID 178049354
9-fluoro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 115098272
7-chloro-3-propyl-2,3-dihydro-1H-indole
CID 106985714
(3S)-3,8-dimethyl-1,2,3,4-tetrahydroquinoline
CID 42079847
2-(4-chloro-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol
CID 117199815
(3R)-1,3,6-trimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepine
CID 138981432
5-ethyl-3-methyl-3,4-dihydro-2H-1,4-benzothiazine
CID 84619205
2-(3-chloro-2-fluorophenyl)-5-methyl-1,3-thiazinane
CID 114488651
7-chloro-3-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1H-indole
CID 106986432
3,4-dimethyl-2,3-dihydro-1-benzothiophene
CID 23165633
7-chloro-3-(1-methylcyclohexyl)-2,3-dihydro-1H-indole
CID 106985936

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The IUPAC name of 6-chloro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine (CID 105356321) is 6-chloro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine.
What is the SMILES notation for 6-chloro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The canonical SMILES for 6-chloro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine is CC1CNc2c(Cl)cccc2SC1.
What is the InChIKey of 6-chloro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The InChIKey is TWCWDPQSFUHUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNS/c1-7-5-12-10-8(11)3-2-4-9(10)13-6-7/h2-4,7,12H,5-6H2,1H3.
What are the key properties of 6-chloro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine?
6-chloro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine has a molecular weight of 213.73 g/mol, XLogP of 3.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine is sourced from PubChem (CID 105356321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).