2-(2-cyclopropyl-2-oxoethyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile

C13H14N2OS — CID 683642

IUPAC2-(2-cyclopropyl-2-oxoethyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(=O)C2CC2)n1
InChIInChI=1S/C13H14N2OS/c1-8-5-9(2)15-13(11(8)6-14)17-7-12(16)10-3-4-10/h5,10H,3-4,7H2,1-2H3
InChIKeyNCSWTPOBHFZEFU-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.64
Rot. Bonds4

About 2-(2-cyclopropyl-2-oxoethyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile

2-(2-cyclopropyl-2-oxoethyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 683642) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-(2-cyclopropyl-2-oxoethyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-cyclopropyl-2-oxoethyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
PubChem CID683642
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name2-(2-cyclopropyl-2-oxoethyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(=O)C2CC2)n1
InChIInChI=1S/C13H14N2OS/c1-8-5-9(2)15-13(11(8)6-14)17-7-12(16)10-3-4-10/h5,10H,3-4,7H2,1-2H3
InChIKeyNCSWTPOBHFZEFU-UHFFFAOYSA-N
XLogP2.64
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-2-oxoethyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-(2-cyclopropyl-2-oxoethyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile (CID 683642) is 2-(2-cyclopropyl-2-oxoethyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-cyclopropyl-2-oxoethyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-(2-cyclopropyl-2-oxoethyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCC(=O)C2CC2)n1.
What is the InChIKey of 2-(2-cyclopropyl-2-oxoethyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is NCSWTPOBHFZEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-8-5-9(2)15-13(11(8)6-14)17-7-12(16)10-3-4-10/h5,10H,3-4,7H2,1-2H3.
What are the key properties of 2-(2-cyclopropyl-2-oxoethyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
2-(2-cyclopropyl-2-oxoethyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 246.33 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-2-oxoethyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 683642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).