4-tert-butyl-2-(4-chlorophenyl)sulfinylcyclohexane-1-carbonitrile

C17H22ClNOS — CID 64691061

IUPAC4-tert-butyl-2-(4-chlorophenyl)sulfinylcyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)C(S(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H22ClNOS/c1-17(2,3)13-5-4-12(11-19)16(10-13)21(20)15-8-6-14(18)7-9-15/h6-9,12-13,16H,4-5,10H2,1-3H3
InChIKeyCWMIYWNASAAUPH-UHFFFAOYSA-N
MW323.89 g/mol
LogP4.80
Rot. Bonds2

About 4-tert-butyl-2-(4-chlorophenyl)sulfinylcyclohexane-1-carbonitrile

4-tert-butyl-2-(4-chlorophenyl)sulfinylcyclohexane-1-carbonitrile (PubChem CID 64691061) has the molecular formula C17H22ClNOS and a molecular weight of 323.89 g/mol. Its IUPAC name is 4-tert-butyl-2-(4-chlorophenyl)sulfinylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-(4-chlorophenyl)sulfinylcyclohexane-1-carbonitrile
PubChem CID64691061
Molecular FormulaC17H22ClNOS
Molecular Weight323.89 g/mol
Exact Mass323.11
IUPAC Name4-tert-butyl-2-(4-chlorophenyl)sulfinylcyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)C(S(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H22ClNOS/c1-17(2,3)13-5-4-12(11-19)16(10-13)21(20)15-8-6-14(18)7-9-15/h6-9,12-13,16H,4-5,10H2,1-3H3
InChIKeyCWMIYWNASAAUPH-UHFFFAOYSA-N
XLogP4.80
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-tert-butyl-2-(4-chlorophenyl)sulfinylcyclohexane-1-carbonitrile 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 4-tert-butyl-2-(4-chlorophenyl)sulfinylcyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-2-(4-chlorophenyl)sulfinylcyclohexane-1-carbonitrile (CID 64691061) is 4-tert-butyl-2-(4-chlorophenyl)sulfinylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-(4-chlorophenyl)sulfinylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-(4-chlorophenyl)sulfinylcyclohexane-1-carbonitrile is CC(C)(C)C1CCC(C#N)C(S(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 4-tert-butyl-2-(4-chlorophenyl)sulfinylcyclohexane-1-carbonitrile?
The InChIKey is CWMIYWNASAAUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNOS/c1-17(2,3)13-5-4-12(11-19)16(10-13)21(20)15-8-6-14(18)7-9-15/h6-9,12-13,16H,4-5,10H2,1-3H3.
What are the key properties of 4-tert-butyl-2-(4-chlorophenyl)sulfinylcyclohexane-1-carbonitrile?
4-tert-butyl-2-(4-chlorophenyl)sulfinylcyclohexane-1-carbonitrile has a molecular weight of 323.89 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(4-chlorophenyl)sulfinylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64691061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).