3-(cyclohexylsulfinylmethyl)pyridine-2-carbonitrile

C13H16N2OS — CID 64692156

IUPAC3-(cyclohexylsulfinylmethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncccc1CS(=O)C1CCCCC1
InChIInChI=1S/C13H16N2OS/c14-9-13-11(5-4-8-15-13)10-17(16)12-6-2-1-3-7-12/h4-5,8,12H,1-3,6-7,10H2
InChIKeyABAHHFWJAPUVPI-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.53
Rot. Bonds3

About 3-(cyclohexylsulfinylmethyl)pyridine-2-carbonitrile

3-(cyclohexylsulfinylmethyl)pyridine-2-carbonitrile (PubChem CID 64692156) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-(cyclohexylsulfinylmethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-(cyclohexylsulfinylmethyl)pyridine-2-carbonitrile
PubChem CID64692156
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name3-(cyclohexylsulfinylmethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncccc1CS(=O)C1CCCCC1
InChIInChI=1S/C13H16N2OS/c14-9-13-11(5-4-8-15-13)10-17(16)12-6-2-1-3-7-12/h4-5,8,12H,1-3,6-7,10H2
InChIKeyABAHHFWJAPUVPI-UHFFFAOYSA-N
XLogP2.53
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylsulfinylmethyl)pyridine-2-carbonitrile?
The IUPAC name of 3-(cyclohexylsulfinylmethyl)pyridine-2-carbonitrile (CID 64692156) is 3-(cyclohexylsulfinylmethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-(cyclohexylsulfinylmethyl)pyridine-2-carbonitrile?
The canonical SMILES for 3-(cyclohexylsulfinylmethyl)pyridine-2-carbonitrile is N#Cc1ncccc1CS(=O)C1CCCCC1.
What is the InChIKey of 3-(cyclohexylsulfinylmethyl)pyridine-2-carbonitrile?
The InChIKey is ABAHHFWJAPUVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c14-9-13-11(5-4-8-15-13)10-17(16)12-6-2-1-3-7-12/h4-5,8,12H,1-3,6-7,10H2.
What are the key properties of 3-(cyclohexylsulfinylmethyl)pyridine-2-carbonitrile?
3-(cyclohexylsulfinylmethyl)pyridine-2-carbonitrile has a molecular weight of 248.35 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylsulfinylmethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 64692156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).