2-ethylsulfinyl-4-propylcyclohexane-1-carbonitrile

C12H21NOS — CID 64691505

IUPAC2-ethylsulfinyl-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(S(=O)CC)C1
InChIInChI=1S/C12H21NOS/c1-3-5-10-6-7-11(9-13)12(8-10)15(14)4-2/h10-12H,3-8H2,1-2H3
InChIKeyXPWIKFTXVFIDSF-UHFFFAOYSA-N
MW227.37 g/mol
LogP2.86
Rot. Bonds4

About 2-ethylsulfinyl-4-propylcyclohexane-1-carbonitrile

2-ethylsulfinyl-4-propylcyclohexane-1-carbonitrile (PubChem CID 64691505) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is 2-ethylsulfinyl-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-ethylsulfinyl-4-propylcyclohexane-1-carbonitrile
PubChem CID64691505
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC Name2-ethylsulfinyl-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(S(=O)CC)C1
InChIInChI=1S/C12H21NOS/c1-3-5-10-6-7-11(9-13)12(8-10)15(14)4-2/h10-12H,3-8H2,1-2H3
InChIKeyXPWIKFTXVFIDSF-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 2-ethylsulfinyl-4-propylcyclohexane-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

Related Compounds

2-(2-fluorophenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile
CID 64689837
2-ethylsulfinyl-N-methyl-4-propylcyclohexan-1-amine
CID 64651091
2-(2-methoxyphenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile
CID 64690027
2-(2,5-dimethylphenyl)sulfinyl-4-propylcyclohexane-1-carbonitrile
CID 64691075
2-hydroxy-4-propylcyclohexane-1-carbonitrile
CID 43292878
2-[2-hydroxypropyl(methyl)amino]-4-propylcyclohexane-1-carbonitrile
CID 55060731
4-propyl-2-pyrrolidin-1-ylcyclohexane-1-carbonitrile
CID 43291506
2-[4-(dimethylamino)piperidin-1-yl]-4-propylcyclohexane-1-carbonitrile
CID 43585983
2-butoxy-4-propylcyclohexane-1-carbonitrile
CID 43292944
2-piperidin-1-yl-4-propylcyclohexane-1-carbonitrile
CID 43291716
2-[cyclobutylmethyl(methyl)amino]-4-propylcyclohexane-1-carbonitrile
CID 62861497
2-(4-cyclopropylpiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile
CID 61441188

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfinyl-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 2-ethylsulfinyl-4-propylcyclohexane-1-carbonitrile (CID 64691505) is 2-ethylsulfinyl-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-ethylsulfinyl-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-ethylsulfinyl-4-propylcyclohexane-1-carbonitrile is CCCC1CCC(C#N)C(S(=O)CC)C1.
What is the InChIKey of 2-ethylsulfinyl-4-propylcyclohexane-1-carbonitrile?
The InChIKey is XPWIKFTXVFIDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS/c1-3-5-10-6-7-11(9-13)12(8-10)15(14)4-2/h10-12H,3-8H2,1-2H3.
What are the key properties of 2-ethylsulfinyl-4-propylcyclohexane-1-carbonitrile?
2-ethylsulfinyl-4-propylcyclohexane-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 2-ethylsulfinyl-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64691505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).