11-oxo-6H-benzo[c][1]benzothiepine-2-carbonitrile

C15H9NOS — CID 619706

IUPAC11-oxo-6H-benzo[c][1]benzothiepine-2-carbonitrile
SMILESN#Cc1ccc2c(c1)C(=O)c1ccccc1CS2
InChIInChI=1S/C15H9NOS/c16-8-10-5-6-14-13(7-10)15(17)12-4-2-1-3-11(12)9-18-14/h1-7H,9H2
InChIKeyKIHIUUYLZFWSGB-UHFFFAOYSA-N
MW251.31 g/mol
LogP3.39
Rot. Bonds

About 11-oxo-6H-benzo[c][1]benzothiepine-2-carbonitrile

11-oxo-6H-benzo[c][1]benzothiepine-2-carbonitrile (PubChem CID 619706) has the molecular formula C15H9NOS and a molecular weight of 251.31 g/mol. Its IUPAC name is 11-oxo-6H-benzo[c][1]benzothiepine-2-carbonitrile.

Molecular Properties

Compound Name11-oxo-6H-benzo[c][1]benzothiepine-2-carbonitrile
PubChem CID619706
Molecular FormulaC15H9NOS
Molecular Weight251.31 g/mol
Exact Mass251.04
IUPAC Name11-oxo-6H-benzo[c][1]benzothiepine-2-carbonitrile
SMILESN#Cc1ccc2c(c1)C(=O)c1ccccc1CS2
InChIInChI=1S/C15H9NOS/c16-8-10-5-6-14-13(7-10)15(17)12-4-2-1-3-11(12)9-18-14/h1-7H,9H2
InChIKeyKIHIUUYLZFWSGB-UHFFFAOYSA-N
XLogP3.39
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Dibenzo[b,e]thiepin-11(6H)-one
CID 73741
1-methyl-6H-benzo[b][1]benzothiepin-5-one
CID 1822567
2-methyldibenzo[b,e]thiepin-11(6H)-one 5-oxide
CID 826798
7-Cyclohexylsulfanyl-3-oxophenalene-1,2-dicarbonitrile
CID 156767122
3-Oxo-7-phenylsulfanylphenalene-1,2-dicarbonitrile
CID 164609712
7-Cyclopentylsulfanyl-3-oxophenalene-1,2-dicarbonitrile
CID 164625442
Cyto5A10
CID 2821229
7,8-Difluorodibenzo[b,e]thiepin-11(6H)-one
CID 132820276
4-[(Z)-(4-oxothiochromen-3-ylidene)methyl]benzonitrile
CID 12468781
4-Oxo-4 h-thiochromene-3-carbonitrile
CID 13466175
3-(2-Benzylsulfanylphenyl)-3-oxopropanenitrile
CID 12406152
S-(4-Cyanophenyl) benzenecarbothioate
CID 14569449

Frequently Asked Questions

What is the IUPAC name of 11-oxo-6H-benzo[c][1]benzothiepine-2-carbonitrile?
The IUPAC name of 11-oxo-6H-benzo[c][1]benzothiepine-2-carbonitrile (CID 619706) is 11-oxo-6H-benzo[c][1]benzothiepine-2-carbonitrile.
What is the SMILES notation for 11-oxo-6H-benzo[c][1]benzothiepine-2-carbonitrile?
The canonical SMILES for 11-oxo-6H-benzo[c][1]benzothiepine-2-carbonitrile is N#Cc1ccc2c(c1)C(=O)c1ccccc1CS2.
What is the InChIKey of 11-oxo-6H-benzo[c][1]benzothiepine-2-carbonitrile?
The InChIKey is KIHIUUYLZFWSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NOS/c16-8-10-5-6-14-13(7-10)15(17)12-4-2-1-3-11(12)9-18-14/h1-7H,9H2.
What are the key properties of 11-oxo-6H-benzo[c][1]benzothiepine-2-carbonitrile?
11-oxo-6H-benzo[c][1]benzothiepine-2-carbonitrile has a molecular weight of 251.31 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxo-6H-benzo[c][1]benzothiepine-2-carbonitrile is sourced from PubChem (CID 619706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).