2,2-dimethyl-6-(3-methylcyclohexyl)sulfonylhexanenitrile

C15H27NO2S — CID 106714667

IUPAC2,2-dimethyl-6-(3-methylcyclohexyl)sulfonylhexanenitrile
SMILESCC1CCCC(S(=O)(=O)CCCCC(C)(C)C#N)C1
InChIInChI=1S/C15H27NO2S/c1-13-7-6-8-14(11-13)19(17,18)10-5-4-9-15(2,3)12-16/h13-14H,4-11H2,1-3H3
InChIKeyGNAUMEWKROXNQY-UHFFFAOYSA-N
MW285.45 g/mol
LogP3.70
Rot. Bonds6

About 2,2-dimethyl-6-(3-methylcyclohexyl)sulfonylhexanenitrile

2,2-dimethyl-6-(3-methylcyclohexyl)sulfonylhexanenitrile (PubChem CID 106714667) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is 2,2-dimethyl-6-(3-methylcyclohexyl)sulfonylhexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-(3-methylcyclohexyl)sulfonylhexanenitrile
PubChem CID106714667
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC Name2,2-dimethyl-6-(3-methylcyclohexyl)sulfonylhexanenitrile
SMILESCC1CCCC(S(=O)(=O)CCCCC(C)(C)C#N)C1
InChIInChI=1S/C15H27NO2S/c1-13-7-6-8-14(11-13)19(17,18)10-5-4-9-15(2,3)12-16/h13-14H,4-11H2,1-3H3
InChIKeyGNAUMEWKROXNQY-UHFFFAOYSA-N
XLogP3.70
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(6-chlorohexylsulfonyl)-3-methylcyclohexane
CID 62723136
N-methyl-3-(3-methylcyclohexyl)sulfonylpropan-1-amine
CID 64676229
2,2-dimethyl-6-(2-methyloxolan-3-yl)sulfonylhexanenitrile
CID 106831667
2,2-dimethyl-6-[2-(3-methylcyclohexyl)ethylamino]hexanenitrile
CID 106709352
N-[2-(3-methylcyclohexyl)sulfonylethyl]propan-2-amine
CID 64675839
2,2-dimethyl-5-(2-methyloxolan-3-yl)sulfonylpentanenitrile
CID 113336435
2,2-dimethyl-4-(oxan-4-ylsulfonyl)butanenitrile
CID 65262935
5-ethylsulfonyl-2,2-dimethylpentanenitrile
CID 65263387
5-(dicyclohexylamino)-2,2-dimethylpentanenitrile
CID 65257781
5-(2,6-dimethylpiperidin-1-yl)-2,2-dimethylpentanenitrile
CID 65257406
3-[(5-cyano-5-methylhexyl)amino]cyclohexane-1-carboxylic acid
CID 106713203
5-amino-1-[3-(3-methylcyclohexyl)sulfonylpropyl]pyridin-2-one
CID 62720640

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(3-methylcyclohexyl)sulfonylhexanenitrile?
The IUPAC name of 2,2-dimethyl-6-(3-methylcyclohexyl)sulfonylhexanenitrile (CID 106714667) is 2,2-dimethyl-6-(3-methylcyclohexyl)sulfonylhexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-(3-methylcyclohexyl)sulfonylhexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-(3-methylcyclohexyl)sulfonylhexanenitrile is CC1CCCC(S(=O)(=O)CCCCC(C)(C)C#N)C1.
What is the InChIKey of 2,2-dimethyl-6-(3-methylcyclohexyl)sulfonylhexanenitrile?
The InChIKey is GNAUMEWKROXNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2S/c1-13-7-6-8-14(11-13)19(17,18)10-5-4-9-15(2,3)12-16/h13-14H,4-11H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-(3-methylcyclohexyl)sulfonylhexanenitrile?
2,2-dimethyl-6-(3-methylcyclohexyl)sulfonylhexanenitrile has a molecular weight of 285.45 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(3-methylcyclohexyl)sulfonylhexanenitrile is sourced from PubChem (CID 106714667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).