(11R)-7-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-8-carbonitrile

C16H12ClNS — CID 130410744

IUPAC(11R)-7-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-8-carbonitrile
SMILESC[C@H]1c2ccccc2SCc2c1ccc(C#N)c2Cl
InChIInChI=1S/C16H12ClNS/c1-10-12-7-6-11(8-18)16(17)14(12)9-19-15-5-3-2-4-13(10)15/h2-7,10H,9H2,1H3/t10-/m1/s1
InChIKeyNOMWQHVEVGSXOR-SNVBAGLBSA-N
MW285.80 g/mol
LogP4.97
Rot. Bonds

About (11R)-7-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-8-carbonitrile

(11R)-7-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-8-carbonitrile (PubChem CID 130410744) has the molecular formula C16H12ClNS and a molecular weight of 285.80 g/mol. Its IUPAC name is (11R)-7-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-8-carbonitrile.

Molecular Properties

Compound Name(11R)-7-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-8-carbonitrile
PubChem CID130410744
Molecular FormulaC16H12ClNS
Molecular Weight285.80 g/mol
Exact Mass285.04
IUPAC Name(11R)-7-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-8-carbonitrile
SMILESC[C@H]1c2ccccc2SCc2c1ccc(C#N)c2Cl
InChIInChI=1S/C16H12ClNS/c1-10-12-7-6-11(8-18)16(17)14(12)9-19-15-5-3-2-4-13(10)15/h2-7,10H,9H2,1H3/t10-/m1/s1
InChIKeyNOMWQHVEVGSXOR-SNVBAGLBSA-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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Frequently Asked Questions

What is the IUPAC name of (11R)-7-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-8-carbonitrile?
The IUPAC name of (11R)-7-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-8-carbonitrile (CID 130410744) is (11R)-7-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-8-carbonitrile.
What is the SMILES notation for (11R)-7-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-8-carbonitrile?
The canonical SMILES for (11R)-7-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-8-carbonitrile is C[C@H]1c2ccccc2SCc2c1ccc(C#N)c2Cl.
What is the InChIKey of (11R)-7-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-8-carbonitrile?
The InChIKey is NOMWQHVEVGSXOR-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H12ClNS/c1-10-12-7-6-11(8-18)16(17)14(12)9-19-15-5-3-2-4-13(10)15/h2-7,10H,9H2,1H3/t10-/m1/s1.
What are the key properties of (11R)-7-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-8-carbonitrile?
(11R)-7-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-8-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 (11R)-7-chloro-11-methyl-6,11-dihydrobenzo[c][1]benzothiepine-8-carbonitrile is sourced from PubChem (CID 130410744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).