7-cyclohexylsulfanyl-3-oxophenalene-1,2-dicarbonitrile

C21H16N2OS — CID 156767122

IUPAC7-cyclohexylsulfanyl-3-oxophenalene-1,2-dicarbonitrile
SMILESN#CC1=C(C#N)c2ccc(SC3CCCCC3)c3cccc(c23)C1=O
InChIInChI=1S/C21H16N2OS/c22-11-17-14-9-10-19(25-13-5-2-1-3-6-13)15-7-4-8-16(20(14)15)21(24)18(17)12-23/h4,7-10,13H,1-3,5-6H2
InChIKeyBICGNNHNJDMZOI-UHFFFAOYSA-N
MW344.44 g/mol
LogP5.26
Rot. Bonds2

About 7-cyclohexylsulfanyl-3-oxophenalene-1,2-dicarbonitrile

7-cyclohexylsulfanyl-3-oxophenalene-1,2-dicarbonitrile (PubChem CID 156767122) has the molecular formula C21H16N2OS and a molecular weight of 344.44 g/mol. Its IUPAC name is 7-cyclohexylsulfanyl-3-oxophenalene-1,2-dicarbonitrile.

Molecular Properties

Compound Name7-cyclohexylsulfanyl-3-oxophenalene-1,2-dicarbonitrile
PubChem CID156767122
Molecular FormulaC21H16N2OS
Molecular Weight344.44 g/mol
Exact Mass344.10
IUPAC Name7-cyclohexylsulfanyl-3-oxophenalene-1,2-dicarbonitrile
SMILESN#CC1=C(C#N)c2ccc(SC3CCCCC3)c3cccc(c23)C1=O
InChIInChI=1S/C21H16N2OS/c22-11-17-14-9-10-19(25-13-5-2-1-3-6-13)15-7-4-8-16(20(14)15)21(24)18(17)12-23/h4,7-10,13H,1-3,5-6H2
InChIKeyBICGNNHNJDMZOI-UHFFFAOYSA-N
XLogP5.26
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.44
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-cyclohexylsulfanyl-3-oxophenalene-1,2-dicarbonitrile 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 7-cyclohexylsulfanyl-3-oxophenalene-1,2-dicarbonitrile?
The IUPAC name of 7-cyclohexylsulfanyl-3-oxophenalene-1,2-dicarbonitrile (CID 156767122) is 7-cyclohexylsulfanyl-3-oxophenalene-1,2-dicarbonitrile.
What is the SMILES notation for 7-cyclohexylsulfanyl-3-oxophenalene-1,2-dicarbonitrile?
The canonical SMILES for 7-cyclohexylsulfanyl-3-oxophenalene-1,2-dicarbonitrile is N#CC1=C(C#N)c2ccc(SC3CCCCC3)c3cccc(c23)C1=O.
What is the InChIKey of 7-cyclohexylsulfanyl-3-oxophenalene-1,2-dicarbonitrile?
The InChIKey is BICGNNHNJDMZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2OS/c22-11-17-14-9-10-19(25-13-5-2-1-3-6-13)15-7-4-8-16(20(14)15)21(24)18(17)12-23/h4,7-10,13H,1-3,5-6H2.
What are the key properties of 7-cyclohexylsulfanyl-3-oxophenalene-1,2-dicarbonitrile?
7-cyclohexylsulfanyl-3-oxophenalene-1,2-dicarbonitrile has a molecular weight of 344.44 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexylsulfanyl-3-oxophenalene-1,2-dicarbonitrile is sourced from PubChem (CID 156767122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).