2-(furan-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile

C13H12N2OS — CID 60658664

IUPAC2-(furan-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2ccco2)n1
InChIInChI=1S/C13H12N2OS/c1-9-6-10(2)15-13(12(9)7-14)17-8-11-4-3-5-16-11/h3-6H,8H2,1-2H3
InChIKeyNBBZQPWLNSYDGL-UHFFFAOYSA-N
MW244.32 g/mol
LogP3.46
Rot. Bonds3

About 2-(furan-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile

2-(furan-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 60658664) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-(furan-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(furan-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
PubChem CID60658664
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name2-(furan-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2ccco2)n1
InChIInChI=1S/C13H12N2OS/c1-9-6-10(2)15-13(12(9)7-14)17-8-11-4-3-5-16-11/h3-6H,8H2,1-2H3
InChIKeyNBBZQPWLNSYDGL-UHFFFAOYSA-N
XLogP3.46
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-(furan-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile (CID 60658664) is 2-(furan-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(furan-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-(furan-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCc2ccco2)n1.
What is the InChIKey of 2-(furan-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is NBBZQPWLNSYDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-9-6-10(2)15-13(12(9)7-14)17-8-11-4-3-5-16-11/h3-6H,8H2,1-2H3.
What are the key properties of 2-(furan-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
2-(furan-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 244.32 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 60658664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).