2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

C16H12Cl2N2OS — CID 1416207

IUPAC2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(=O)c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C16H12Cl2N2OS/c1-9-5-10(2)20-16(13(9)7-19)22-8-15(21)12-4-3-11(17)6-14(12)18/h3-6H,8H2,1-2H3
InChIKeyMBWKJWHSHBTSGC-UHFFFAOYSA-N
MW351.26 g/mol
LogP4.85
Rot. Bonds4

About 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 1416207) has the molecular formula C16H12Cl2N2OS and a molecular weight of 351.26 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
PubChem CID1416207
Molecular FormulaC16H12Cl2N2OS
Molecular Weight351.26 g/mol
Exact Mass350.00
IUPAC Name2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(=O)c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C16H12Cl2N2OS/c1-9-5-10(2)20-16(13(9)7-19)22-8-15(21)12-4-3-11(17)6-14(12)18/h3-6H,8H2,1-2H3
InChIKeyMBWKJWHSHBTSGC-UHFFFAOYSA-N
XLogP4.85
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (CID 1416207) is 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is MBWKJWHSHBTSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2OS/c1-9-5-10(2)20-16(13(9)7-19)22-8-15(21)12-4-3-11(17)6-14(12)18/h3-6H,8H2,1-2H3.
What are the key properties of 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 351.26 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 1416207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).