2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzonitrile

C19H15NO2S — CID 118708881

IUPAC2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzonitrile
SMILESN#Cc1ccccc1SC1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C19H15NO2S/c20-12-14-8-4-5-9-18(14)23-19-16(21)10-15(11-17(19)22)13-6-2-1-3-7-13/h1-9,15,21H,10-11H2
InChIKeyZIIOGYPKQIDCAA-UHFFFAOYSA-N
MW321.40 g/mol
LogP4.57
Rot. Bonds3

About 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzonitrile

2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzonitrile (PubChem CID 118708881) has the molecular formula C19H15NO2S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzonitrile
PubChem CID118708881
Molecular FormulaC19H15NO2S
Molecular Weight321.40 g/mol
Exact Mass321.08
IUPAC Name2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzonitrile
SMILESN#Cc1ccccc1SC1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C19H15NO2S/c20-12-14-8-4-5-9-18(14)23-19-16(21)10-15(11-17(19)22)13-6-2-1-3-7-13/h1-9,15,21H,10-11H2
InChIKeyZIIOGYPKQIDCAA-UHFFFAOYSA-N
XLogP4.57
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzonitrile?
The IUPAC name of 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzonitrile (CID 118708881) is 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzonitrile.
What is the SMILES notation for 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzonitrile?
The canonical SMILES for 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzonitrile is N#Cc1ccccc1SC1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzonitrile?
The InChIKey is ZIIOGYPKQIDCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2S/c20-12-14-8-4-5-9-18(14)23-19-16(21)10-15(11-17(19)22)13-6-2-1-3-7-13/h1-9,15,21H,10-11H2.
What are the key properties of 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzonitrile?
2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzonitrile has a molecular weight of 321.40 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzonitrile is sourced from PubChem (CID 118708881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).