4-tert-butyl-2-propan-2-ylsulfonylcyclohexane-1-carbonitrile

C14H25NO2S — CID 64691840

IUPAC4-tert-butyl-2-propan-2-ylsulfonylcyclohexane-1-carbonitrile
SMILESCC(C)S(=O)(=O)C1CC(C(C)(C)C)CCC1C#N
InChIInChI=1S/C14H25NO2S/c1-10(2)18(16,17)13-8-12(14(3,4)5)7-6-11(13)9-15/h10-13H,6-8H2,1-5H3
InChIKeyLJVWFLYTTHBDOI-UHFFFAOYSA-N
MW271.43 g/mol
LogP3.16
Rot. Bonds2

About 4-tert-butyl-2-propan-2-ylsulfonylcyclohexane-1-carbonitrile

4-tert-butyl-2-propan-2-ylsulfonylcyclohexane-1-carbonitrile (PubChem CID 64691840) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is 4-tert-butyl-2-propan-2-ylsulfonylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-propan-2-ylsulfonylcyclohexane-1-carbonitrile
PubChem CID64691840
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC Name4-tert-butyl-2-propan-2-ylsulfonylcyclohexane-1-carbonitrile
SMILESCC(C)S(=O)(=O)C1CC(C(C)(C)C)CCC1C#N
InChIInChI=1S/C14H25NO2S/c1-10(2)18(16,17)13-8-12(14(3,4)5)7-6-11(13)9-15/h10-13H,6-8H2,1-5H3
InChIKeyLJVWFLYTTHBDOI-UHFFFAOYSA-N
XLogP3.16
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzenesulfonyl)-4-tert-butylcyclohexane-1-carbonitrile
CID 64689938
4-tert-butyl-2-iodocyclohexane-1-carbonitrile
CID 14510688
2-[butan-2-yl(methyl)amino]-4-tert-butylcyclohexane-1-carbonitrile
CID 43291990
4-tert-butyl-2-(1-hydroxypropan-2-ylsulfanyl)cyclohexane-1-carbonitrile
CID 113373823
4-tert-butyl-2-cyclopentylsulfinylcyclohexane-1-carbonitrile
CID 64692748
2-(2-methoxyethylsulfonyl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 64691011
4-tert-butyl-2-ethoxycyclohexane-1-carbonitrile
CID 43292132
4-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]cyclohexane-1-carbonitrile
CID 63693484
4-tert-butyl-2-(2-methoxyethylsulfinyl)cyclohexane-1-carbonitrile
CID 64691350
N-ethyl-4-(2-methylbutan-2-yl)-2-propan-2-ylsulfonylcyclohexan-1-amine
CID 64674025
4-tert-butyl-2-[cycloheptyl(methyl)amino]cyclohexane-1-carbonitrile
CID 43614074
4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfonylcyclohexane-1-carbonitrile
CID 64689957

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-propan-2-ylsulfonylcyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-2-propan-2-ylsulfonylcyclohexane-1-carbonitrile (CID 64691840) is 4-tert-butyl-2-propan-2-ylsulfonylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-propan-2-ylsulfonylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-propan-2-ylsulfonylcyclohexane-1-carbonitrile is CC(C)S(=O)(=O)C1CC(C(C)(C)C)CCC1C#N.
What is the InChIKey of 4-tert-butyl-2-propan-2-ylsulfonylcyclohexane-1-carbonitrile?
The InChIKey is LJVWFLYTTHBDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2S/c1-10(2)18(16,17)13-8-12(14(3,4)5)7-6-11(13)9-15/h10-13H,6-8H2,1-5H3.
What are the key properties of 4-tert-butyl-2-propan-2-ylsulfonylcyclohexane-1-carbonitrile?
4-tert-butyl-2-propan-2-ylsulfonylcyclohexane-1-carbonitrile has a molecular weight of 271.43 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-propan-2-ylsulfonylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64691840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).