4-(2-methylbutan-2-yl)-2-(3-methylphenyl)sulfanylcyclohexane-1-carbonitrile

C19H27NS — CID 63538943

IUPAC4-(2-methylbutan-2-yl)-2-(3-methylphenyl)sulfanylcyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(Sc2cccc(C)c2)C1
InChIInChI=1S/C19H27NS/c1-5-19(3,4)16-10-9-15(13-20)18(12-16)21-17-8-6-7-14(2)11-17/h6-8,11,15-16,18H,5,9-10,12H2,1-4H3
InChIKeyXGRHXMAZAABOOI-UHFFFAOYSA-N
MW301.50 g/mol
LogP5.83
Rot. Bonds4

About 4-(2-methylbutan-2-yl)-2-(3-methylphenyl)sulfanylcyclohexane-1-carbonitrile

4-(2-methylbutan-2-yl)-2-(3-methylphenyl)sulfanylcyclohexane-1-carbonitrile (PubChem CID 63538943) has the molecular formula C19H27NS and a molecular weight of 301.50 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)-2-(3-methylphenyl)sulfanylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)-2-(3-methylphenyl)sulfanylcyclohexane-1-carbonitrile
PubChem CID63538943
Molecular FormulaC19H27NS
Molecular Weight301.50 g/mol
Exact Mass301.19
IUPAC Name4-(2-methylbutan-2-yl)-2-(3-methylphenyl)sulfanylcyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(Sc2cccc(C)c2)C1
InChIInChI=1S/C19H27NS/c1-5-19(3,4)16-10-9-15(13-20)18(12-16)21-17-8-6-7-14(2)11-17/h6-8,11,15-16,18H,5,9-10,12H2,1-4H3
InChIKeyXGRHXMAZAABOOI-UHFFFAOYSA-N
XLogP5.83
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.50
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(2-methylbutan-2-yl)-2-(3-methylphenyl)sulfanylcyclohexane-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-benzylsulfanyl-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 43292999
4-(2-methylbutan-2-yl)-2-(1-methylimidazol-2-yl)sulfanylcyclohexane-1-carbonitrile
CID 43292981
4-(2-methylbutan-2-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexane-1-carbonitrile
CID 115382971
2-(3-chlorophenyl)sulfanyl-N-methyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine
CID 64632525
2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carbonitrile
CID 43293291
2-(3-hydroxybutan-2-ylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 107770648
2-(3-methoxypropylsulfanyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 55259199
[2-(3-methylphenyl)sulfanylcyclopropyl]methanol
CID 130610527
4-(2-methylbutan-2-yl)-N-[(3-methylphenyl)methyl]cyclohexan-1-amine
CID 28553389
4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfonylcyclohexane-1-carbonitrile
CID 64689957
2-(3-methylphenyl)sulfanylcyclopentan-1-ol
CID 61244535
trans-(1S,2S)-2-(3-methylphenyl)sulfanylcyclohexan-1-ol
CID 102732787

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)-2-(3-methylphenyl)sulfanylcyclohexane-1-carbonitrile?
The IUPAC name of 4-(2-methylbutan-2-yl)-2-(3-methylphenyl)sulfanylcyclohexane-1-carbonitrile (CID 63538943) is 4-(2-methylbutan-2-yl)-2-(3-methylphenyl)sulfanylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(2-methylbutan-2-yl)-2-(3-methylphenyl)sulfanylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-(2-methylbutan-2-yl)-2-(3-methylphenyl)sulfanylcyclohexane-1-carbonitrile is CCC(C)(C)C1CCC(C#N)C(Sc2cccc(C)c2)C1.
What is the InChIKey of 4-(2-methylbutan-2-yl)-2-(3-methylphenyl)sulfanylcyclohexane-1-carbonitrile?
The InChIKey is XGRHXMAZAABOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NS/c1-5-19(3,4)16-10-9-15(13-20)18(12-16)21-17-8-6-7-14(2)11-17/h6-8,11,15-16,18H,5,9-10,12H2,1-4H3.
What are the key properties of 4-(2-methylbutan-2-yl)-2-(3-methylphenyl)sulfanylcyclohexane-1-carbonitrile?
4-(2-methylbutan-2-yl)-2-(3-methylphenyl)sulfanylcyclohexane-1-carbonitrile has a molecular weight of 301.50 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)-2-(3-methylphenyl)sulfanylcyclohexane-1-carbonitrile is sourced from PubChem (CID 63538943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).