4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfonylcyclohexane-1-carbonitrile

C16H23NO2S2 — CID 64689957

IUPAC4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfonylcyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C16H23NO2S2/c1-4-16(2,3)13-8-7-12(11-17)14(10-13)21(18,19)15-6-5-9-20-15/h5-6,9,12-14H,4,7-8,10H2,1-3H3
InChIKeyPFVAURNIYZBXEZ-UHFFFAOYSA-N
MW325.50 g/mol
LogP4.27
Rot. Bonds4

About 4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfonylcyclohexane-1-carbonitrile

4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfonylcyclohexane-1-carbonitrile (PubChem CID 64689957) has the molecular formula C16H23NO2S2 and a molecular weight of 325.50 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfonylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfonylcyclohexane-1-carbonitrile
PubChem CID64689957
Molecular FormulaC16H23NO2S2
Molecular Weight325.50 g/mol
Exact Mass325.12
IUPAC Name4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfonylcyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C16H23NO2S2/c1-4-16(2,3)13-8-7-12(11-17)14(10-13)21(18,19)15-6-5-9-20-15/h5-6,9,12-14H,4,7-8,10H2,1-3H3
InChIKeyPFVAURNIYZBXEZ-UHFFFAOYSA-N
XLogP4.27
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxyethylsulfonyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 64691011
2-(benzenesulfonyl)-4-tert-butylcyclohexane-1-carbonitrile
CID 64689938
2-(benzenesulfonyl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol
CID 62916353
2-benzylsulfanyl-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 43292999
[4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfinylcyclohexyl]methanamine
CID 81328942
2-(2-methoxyethoxy)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 43292505
N-methyl-4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfanylcyclohexan-1-amine
CID 64612754
2-(4-chlorophenyl)sulfonyl-4-ethylcyclohexane-1-carbonitrile
CID 64689729
4-(2-methylbutan-2-yl)-N-(2-methyl-2-thiophen-2-ylpropyl)cyclohexan-1-amine
CID 80526485
2-[2-hydroxypropyl(methyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 55060778
4-tert-butyl-2-propan-2-ylsulfonylcyclohexane-1-carbonitrile
CID 64691840
4-(2-methylbutan-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)cyclohexane-1-carbonitrile
CID 64680549

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfonylcyclohexane-1-carbonitrile?
The IUPAC name of 4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfonylcyclohexane-1-carbonitrile (CID 64689957) is 4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfonylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfonylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfonylcyclohexane-1-carbonitrile is CCC(C)(C)C1CCC(C#N)C(S(=O)(=O)c2cccs2)C1.
What is the InChIKey of 4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfonylcyclohexane-1-carbonitrile?
The InChIKey is PFVAURNIYZBXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S2/c1-4-16(2,3)13-8-7-12(11-17)14(10-13)21(18,19)15-6-5-9-20-15/h5-6,9,12-14H,4,7-8,10H2,1-3H3.
What are the key properties of 4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfonylcyclohexane-1-carbonitrile?
4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfonylcyclohexane-1-carbonitrile has a molecular weight of 325.50 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfonylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64689957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).