4-tert-butyl-2-cyclopentylsulfinylcyclohexane-1-carbonitrile

C16H27NOS — CID 64692748

IUPAC4-tert-butyl-2-cyclopentylsulfinylcyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)C(S(=O)C2CCCC2)C1
InChIInChI=1S/C16H27NOS/c1-16(2,3)13-9-8-12(11-17)15(10-13)19(18)14-6-4-5-7-14/h12-15H,4-10H2,1-3H3
InChIKeyOYJPUPINSPTCJQ-UHFFFAOYSA-N
MW281.46 g/mol
LogP4.03
Rot. Bonds2

About 4-tert-butyl-2-cyclopentylsulfinylcyclohexane-1-carbonitrile

4-tert-butyl-2-cyclopentylsulfinylcyclohexane-1-carbonitrile (PubChem CID 64692748) has the molecular formula C16H27NOS and a molecular weight of 281.46 g/mol. Its IUPAC name is 4-tert-butyl-2-cyclopentylsulfinylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-cyclopentylsulfinylcyclohexane-1-carbonitrile
PubChem CID64692748
Molecular FormulaC16H27NOS
Molecular Weight281.46 g/mol
Exact Mass281.18
IUPAC Name4-tert-butyl-2-cyclopentylsulfinylcyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)C(S(=O)C2CCCC2)C1
InChIInChI=1S/C16H27NOS/c1-16(2,3)13-9-8-12(11-17)15(10-13)19(18)14-6-4-5-7-14/h12-15H,4-10H2,1-3H3
InChIKeyOYJPUPINSPTCJQ-UHFFFAOYSA-N
XLogP4.03
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclopentylsulfinyl-4-methylcyclohexane-1-carbonitrile
CID 64692762
4-tert-butyl-2-(2-methoxyethylsulfinyl)cyclohexane-1-carbonitrile
CID 64691350
4-tert-butyl-2-(4-chlorophenyl)sulfinylcyclohexane-1-carbonitrile
CID 64691061
4-methyl-2-(oxan-4-ylsulfinyl)cyclohexane-1-carbonitrile
CID 64690722
4-tert-butyl-2-iodocyclohexane-1-carbonitrile
CID 14510688
2-tert-butylsulfinyl-4-methylcyclohexane-1-carbonitrile
CID 64690063
4-tert-butyl-2-[cycloheptyl(methyl)amino]cyclohexane-1-carbonitrile
CID 43614074
2-(oxan-4-ylsulfinyl)cycloheptane-1-carbonitrile
CID 64690721
4-tert-butyl-2-[cyclopentylmethyl(methyl)amino]cyclohexane-1-carbonitrile
CID 63632465
[4-tert-butyl-2-(oxan-4-ylsulfinyl)cyclohexyl]methanamine
CID 81334474
4-tert-butyl-2-[cyclohexylmethyl(methyl)amino]cyclohexane-1-carbonitrile
CID 63513459
4-tert-butyl-2-propan-2-ylsulfonylcyclohexane-1-carbonitrile
CID 64691840

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-cyclopentylsulfinylcyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-2-cyclopentylsulfinylcyclohexane-1-carbonitrile (CID 64692748) is 4-tert-butyl-2-cyclopentylsulfinylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-cyclopentylsulfinylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-cyclopentylsulfinylcyclohexane-1-carbonitrile is CC(C)(C)C1CCC(C#N)C(S(=O)C2CCCC2)C1.
What is the InChIKey of 4-tert-butyl-2-cyclopentylsulfinylcyclohexane-1-carbonitrile?
The InChIKey is OYJPUPINSPTCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-16(2,3)13-9-8-12(11-17)15(10-13)19(18)14-6-4-5-7-14/h12-15H,4-10H2,1-3H3.
What are the key properties of 4-tert-butyl-2-cyclopentylsulfinylcyclohexane-1-carbonitrile?
4-tert-butyl-2-cyclopentylsulfinylcyclohexane-1-carbonitrile has a molecular weight of 281.46 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-cyclopentylsulfinylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64692748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).