3-(oxan-4-ylsulfanylmethyl)pyridine-2-carbonitrile

C12H14N2OS — CID 62994832

IUPAC3-(oxan-4-ylsulfanylmethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncccc1CSC1CCOCC1
InChIInChI=1S/C12H14N2OS/c13-8-12-10(2-1-5-14-12)9-16-11-3-6-15-7-4-11/h1-2,5,11H,3-4,6-7,9H2
InChIKeyJEPQLHFSOVACJQ-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.37
Rot. Bonds3

About 3-(oxan-4-ylsulfanylmethyl)pyridine-2-carbonitrile

3-(oxan-4-ylsulfanylmethyl)pyridine-2-carbonitrile (PubChem CID 62994832) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 3-(oxan-4-ylsulfanylmethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-(oxan-4-ylsulfanylmethyl)pyridine-2-carbonitrile
PubChem CID62994832
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name3-(oxan-4-ylsulfanylmethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncccc1CSC1CCOCC1
InChIInChI=1S/C12H14N2OS/c13-8-12-10(2-1-5-14-12)9-16-11-3-6-15-7-4-11/h1-2,5,11H,3-4,6-7,9H2
InChIKeyJEPQLHFSOVACJQ-UHFFFAOYSA-N
XLogP2.37
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylsulfanylmethyl)pyridine-2-carbonitrile?
The IUPAC name of 3-(oxan-4-ylsulfanylmethyl)pyridine-2-carbonitrile (CID 62994832) is 3-(oxan-4-ylsulfanylmethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-(oxan-4-ylsulfanylmethyl)pyridine-2-carbonitrile?
The canonical SMILES for 3-(oxan-4-ylsulfanylmethyl)pyridine-2-carbonitrile is N#Cc1ncccc1CSC1CCOCC1.
What is the InChIKey of 3-(oxan-4-ylsulfanylmethyl)pyridine-2-carbonitrile?
The InChIKey is JEPQLHFSOVACJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c13-8-12-10(2-1-5-14-12)9-16-11-3-6-15-7-4-11/h1-2,5,11H,3-4,6-7,9H2.
What are the key properties of 3-(oxan-4-ylsulfanylmethyl)pyridine-2-carbonitrile?
3-(oxan-4-ylsulfanylmethyl)pyridine-2-carbonitrile has a molecular weight of 234.32 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylsulfanylmethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 62994832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).