(11S)-6,11-dihydrobenzo[c][1]benzothiepine-11-carbonitrile

C15H11NS — CID 827066

IUPAC(11S)-6,11-dihydrobenzo[c][1]benzothiepine-11-carbonitrile
SMILESN#C[C@H]1c2ccccc2CSc2ccccc21
InChIInChI=1S/C15H11NS/c16-9-14-12-6-2-1-5-11(12)10-17-15-8-4-3-7-13(14)15/h1-8,14H,10H2/t14-/m0/s1
InChIKeyYQCZBDVYQPTZFJ-AWEZNQCLSA-N
MW237.33 g/mol
LogP3.95
Rot. Bonds

About (11S)-6,11-dihydrobenzo[c][1]benzothiepine-11-carbonitrile

(11S)-6,11-dihydrobenzo[c][1]benzothiepine-11-carbonitrile (PubChem CID 827066) has the molecular formula C15H11NS and a molecular weight of 237.33 g/mol. Its IUPAC name is (11S)-6,11-dihydrobenzo[c][1]benzothiepine-11-carbonitrile.

Molecular Properties

Compound Name(11S)-6,11-dihydrobenzo[c][1]benzothiepine-11-carbonitrile
PubChem CID827066
Molecular FormulaC15H11NS
Molecular Weight237.33 g/mol
Exact Mass237.06
IUPAC Name(11S)-6,11-dihydrobenzo[c][1]benzothiepine-11-carbonitrile
SMILESN#C[C@H]1c2ccccc2CSc2ccccc21
InChIInChI=1S/C15H11NS/c16-9-14-12-6-2-1-5-11(12)10-17-15-8-4-3-7-13(14)15/h1-8,14H,10H2/t14-/m0/s1
InChIKeyYQCZBDVYQPTZFJ-AWEZNQCLSA-N
XLogP3.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (11S)-6,11-dihydrobenzo[c][1]benzothiepine-11-carbonitrile with MolForge

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Related Compounds

tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile
CID 14091111
11-tert-butyl-6,11-dihydrobenzo[c][1]benzothiepine;ethane
CID 165013159
5-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-1,3-diazinane-2,4,6-trione
CID 51060093
(11R)-6,11-dihydrobenzo[c][1]benzothiepine-11-carboxamide
CID 827179
12-iodo-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepine
CID 138481869
1-[1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)azetidin-3-yl]-N-methylmethanamine
CID 70621906
(11S)-11-chloro-2-methyl-6,11-dihydrobenzo[c][1]benzothiepine
CID 827096
2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]amino]acetic acid
CID 826748
2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine
CID 7045626
2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]ethyl-dimethylazanium
CID 6947908
bis(1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea);hydrate
CID 21153532
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-ethylpiperazine
CID 20795416

Frequently Asked Questions

What is the IUPAC name of (11S)-6,11-dihydrobenzo[c][1]benzothiepine-11-carbonitrile?
The IUPAC name of (11S)-6,11-dihydrobenzo[c][1]benzothiepine-11-carbonitrile (CID 827066) is (11S)-6,11-dihydrobenzo[c][1]benzothiepine-11-carbonitrile.
What is the SMILES notation for (11S)-6,11-dihydrobenzo[c][1]benzothiepine-11-carbonitrile?
The canonical SMILES for (11S)-6,11-dihydrobenzo[c][1]benzothiepine-11-carbonitrile is N#C[C@H]1c2ccccc2CSc2ccccc21.
What is the InChIKey of (11S)-6,11-dihydrobenzo[c][1]benzothiepine-11-carbonitrile?
The InChIKey is YQCZBDVYQPTZFJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H11NS/c16-9-14-12-6-2-1-5-11(12)10-17-15-8-4-3-7-13(14)15/h1-8,14H,10H2/t14-/m0/s1.
What are the key properties of (11S)-6,11-dihydrobenzo[c][1]benzothiepine-11-carbonitrile?
(11S)-6,11-dihydrobenzo[c][1]benzothiepine-11-carbonitrile has a molecular weight of 237.33 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-6,11-dihydrobenzo[c][1]benzothiepine-11-carbonitrile is sourced from PubChem (CID 827066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).