4-ethyl-2-propylsulfinylcyclohexane-1-carbonitrile

C12H21NOS — CID 64689868

IUPAC4-ethyl-2-propylsulfinylcyclohexane-1-carbonitrile
SMILESCCCS(=O)C1CC(CC)CCC1C#N
InChIInChI=1S/C12H21NOS/c1-3-7-15(14)12-8-10(4-2)5-6-11(12)9-13/h10-12H,3-8H2,1-2H3
InChIKeyMLAHWJRLYHSZGT-UHFFFAOYSA-N
MW227.37 g/mol
LogP2.86
Rot. Bonds4

About 4-ethyl-2-propylsulfinylcyclohexane-1-carbonitrile

4-ethyl-2-propylsulfinylcyclohexane-1-carbonitrile (PubChem CID 64689868) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is 4-ethyl-2-propylsulfinylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-ethyl-2-propylsulfinylcyclohexane-1-carbonitrile
PubChem CID64689868
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC Name4-ethyl-2-propylsulfinylcyclohexane-1-carbonitrile
SMILESCCCS(=O)C1CC(CC)CCC1C#N
InChIInChI=1S/C12H21NOS/c1-3-7-15(14)12-8-10(4-2)5-6-11(12)9-13/h10-12H,3-8H2,1-2H3
InChIKeyMLAHWJRLYHSZGT-UHFFFAOYSA-N
XLogP2.86
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-ethyl-2-propylsulfinylcyclohexane-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-ethyl-2-propylsulfinylcyclohexane-1-carbonitrile?
The IUPAC name of 4-ethyl-2-propylsulfinylcyclohexane-1-carbonitrile (CID 64689868) is 4-ethyl-2-propylsulfinylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-ethyl-2-propylsulfinylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-ethyl-2-propylsulfinylcyclohexane-1-carbonitrile is CCCS(=O)C1CC(CC)CCC1C#N.
What is the InChIKey of 4-ethyl-2-propylsulfinylcyclohexane-1-carbonitrile?
The InChIKey is MLAHWJRLYHSZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS/c1-3-7-15(14)12-8-10(4-2)5-6-11(12)9-13/h10-12H,3-8H2,1-2H3.
What are the key properties of 4-ethyl-2-propylsulfinylcyclohexane-1-carbonitrile?
4-ethyl-2-propylsulfinylcyclohexane-1-carbonitrile has a molecular weight of 227.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-propylsulfinylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64689868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).