8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-4-carbonitrile

C16H12ClNS — CID 70370274

IUPAC8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-4-carbonitrile
SMILESCC1c2ccc(Cl)cc2CSc2c(C#N)cccc21
InChIInChI=1S/C16H12ClNS/c1-10-14-6-5-13(17)7-12(14)9-19-16-11(8-18)3-2-4-15(10)16/h2-7,10H,9H2,1H3
InChIKeyOSBXEMWBBKHVBM-UHFFFAOYSA-N
MW285.80 g/mol
LogP4.97
Rot. Bonds

About 8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-4-carbonitrile

8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-4-carbonitrile (PubChem CID 70370274) has the molecular formula C16H12ClNS and a molecular weight of 285.80 g/mol. Its IUPAC name is 8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-4-carbonitrile.

Molecular Properties

Compound Name8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-4-carbonitrile
PubChem CID70370274
Molecular FormulaC16H12ClNS
Molecular Weight285.80 g/mol
Exact Mass285.04
IUPAC Name8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-4-carbonitrile
SMILESCC1c2ccc(Cl)cc2CSc2c(C#N)cccc21
InChIInChI=1S/C16H12ClNS/c1-10-14-6-5-13(17)7-12(14)9-19-16-11(8-18)3-2-4-15(10)16/h2-7,10H,9H2,1H3
InChIKeyOSBXEMWBBKHVBM-UHFFFAOYSA-N
XLogP4.97
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
CID 142258016
(11R)-7-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-8-carbonitrile
CID 130410744
8-chloro-5,11-dimethyl-6,11-dihydrobenzo[c][1]benzazepine
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4-chloro-2-cyclopropylbenzonitrile
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5-chloro-2-(3-methylcyclohexyl)sulfanylbenzonitrile
CID 63538612
4-chloro-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]benzonitrile
CID 106700898
5-chloro-2-[(2,3-dimethylcyclopentyl)amino]benzonitrile
CID 64908917
4-chloro-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile
CID 63083817
2-(5-chloro-2-methylanilino)-3-methylbenzonitrile
CID 107106403
7-chloro-2-methyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaene
CID 102268560
3-(2,4-dichlorophenyl)-2-fluorobenzonitrile
CID 134617900

Frequently Asked Questions

What is the IUPAC name of 8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-4-carbonitrile?
The IUPAC name of 8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-4-carbonitrile (CID 70370274) is 8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-4-carbonitrile.
What is the SMILES notation for 8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-4-carbonitrile?
The canonical SMILES for 8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-4-carbonitrile is CC1c2ccc(Cl)cc2CSc2c(C#N)cccc21.
What is the InChIKey of 8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-4-carbonitrile?
The InChIKey is OSBXEMWBBKHVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNS/c1-10-14-6-5-13(17)7-12(14)9-19-16-11(8-18)3-2-4-15(10)16/h2-7,10H,9H2,1H3.
What are the key properties of 8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-4-carbonitrile?
8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-4-carbonitrile has a molecular weight of 285.80 g/mol, XLogP of 4.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-4-carbonitrile is sourced from PubChem (CID 70370274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).