2-tert-butylsulfinyl-4-methylcyclohexane-1-carbonitrile

C12H21NOS — CID 64690063

IUPAC2-tert-butylsulfinyl-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(S(=O)C(C)(C)C)C1
InChIInChI=1S/C12H21NOS/c1-9-5-6-10(8-13)11(7-9)15(14)12(2,3)4/h9-11H,5-7H2,1-4H3
InChIKeyRPFNYGXBOPEAGE-UHFFFAOYSA-N
MW227.37 g/mol
LogP2.86
Rot. Bonds1

About 2-tert-butylsulfinyl-4-methylcyclohexane-1-carbonitrile

2-tert-butylsulfinyl-4-methylcyclohexane-1-carbonitrile (PubChem CID 64690063) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is 2-tert-butylsulfinyl-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-tert-butylsulfinyl-4-methylcyclohexane-1-carbonitrile
PubChem CID64690063
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC Name2-tert-butylsulfinyl-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(S(=O)C(C)(C)C)C1
InChIInChI=1S/C12H21NOS/c1-9-5-6-10(8-13)11(7-9)15(14)12(2,3)4/h9-11H,5-7H2,1-4H3
InChIKeyRPFNYGXBOPEAGE-UHFFFAOYSA-N
XLogP2.86
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfinyl-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 2-tert-butylsulfinyl-4-methylcyclohexane-1-carbonitrile (CID 64690063) is 2-tert-butylsulfinyl-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-tert-butylsulfinyl-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-tert-butylsulfinyl-4-methylcyclohexane-1-carbonitrile is CC1CCC(C#N)C(S(=O)C(C)(C)C)C1.
What is the InChIKey of 2-tert-butylsulfinyl-4-methylcyclohexane-1-carbonitrile?
The InChIKey is RPFNYGXBOPEAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS/c1-9-5-6-10(8-13)11(7-9)15(14)12(2,3)4/h9-11H,5-7H2,1-4H3.
What are the key properties of 2-tert-butylsulfinyl-4-methylcyclohexane-1-carbonitrile?
2-tert-butylsulfinyl-4-methylcyclohexane-1-carbonitrile has a molecular weight of 227.37 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfinyl-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64690063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).