6-chloro-3-methylbenzo[b][1,4]benzothiazepine

C14H10ClNS — CID 70320004

IUPAC6-chloro-3-methylbenzo[b][1,4]benzothiazepine
SMILESCc1ccc2c(c1)N=C(Cl)c1ccccc1S2
InChIInChI=1S/C14H10ClNS/c1-9-6-7-13-11(8-9)16-14(15)10-4-2-3-5-12(10)17-13/h2-8H,1H3
InChIKeyLSSTXDXIEVOLRV-UHFFFAOYSA-N
MW259.76 g/mol
LogP4.78
Rot. Bonds

About 6-chloro-3-methylbenzo[b][1,4]benzothiazepine

6-chloro-3-methylbenzo[b][1,4]benzothiazepine (PubChem CID 70320004) has the molecular formula C14H10ClNS and a molecular weight of 259.76 g/mol. Its IUPAC name is 6-chloro-3-methylbenzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name6-chloro-3-methylbenzo[b][1,4]benzothiazepine
PubChem CID70320004
Molecular FormulaC14H10ClNS
Molecular Weight259.76 g/mol
Exact Mass259.02
IUPAC Name6-chloro-3-methylbenzo[b][1,4]benzothiazepine
SMILESCc1ccc2c(c1)N=C(Cl)c1ccccc1S2
InChIInChI=1S/C14H10ClNS/c1-9-6-7-13-11(8-9)16-14(15)10-4-2-3-5-12(10)17-13/h2-8H,1H3
InChIKeyLSSTXDXIEVOLRV-UHFFFAOYSA-N
XLogP4.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-6-chlorobenzo[b][1,4]benzothiazepine
CID 58872033
6-(4-fluorophenyl)-3-methylbenzo[b][1,4]benzothiazepine
CID 143446684
1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)-1-cyclobutylidene-N-[(4-methylthiophen-2-yl)methyl]methanamine
CID 143817496
5-chloro-3-methyl-1,4-benzothiazepine
CID 143446142
(9Z)-9-ethylidene-2-methylthioxanthene
CID 71035873
N-(2-anilinoethyl)-6-chlorobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 70997547
6-chlorobenzo[b][1,4]benzothiazepine-9-carboxamide
CID 86711153
6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817633
2-methyl-10H-phenothiazine
CID 611628
7-methyl-1,4,2-benzodithiazin-3-amine
CID 142252397
3-bromo-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine
CID 58871953
6-chloro-10-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride
CID 87771231

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methylbenzo[b][1,4]benzothiazepine?
The IUPAC name of 6-chloro-3-methylbenzo[b][1,4]benzothiazepine (CID 70320004) is 6-chloro-3-methylbenzo[b][1,4]benzothiazepine.
What is the SMILES notation for 6-chloro-3-methylbenzo[b][1,4]benzothiazepine?
The canonical SMILES for 6-chloro-3-methylbenzo[b][1,4]benzothiazepine is Cc1ccc2c(c1)N=C(Cl)c1ccccc1S2.
What is the InChIKey of 6-chloro-3-methylbenzo[b][1,4]benzothiazepine?
The InChIKey is LSSTXDXIEVOLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNS/c1-9-6-7-13-11(8-9)16-14(15)10-4-2-3-5-12(10)17-13/h2-8H,1H3.
What are the key properties of 6-chloro-3-methylbenzo[b][1,4]benzothiazepine?
6-chloro-3-methylbenzo[b][1,4]benzothiazepine has a molecular weight of 259.76 g/mol, XLogP of 4.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methylbenzo[b][1,4]benzothiazepine is sourced from PubChem (CID 70320004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).