5-chloro-4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile

C16H13ClN2OS — CID 569448

IUPAC5-chloro-4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile
SMILESCc1nc(SCC(=O)c2ccccc2)c(C#N)c(C)c1Cl
InChIInChI=1S/C16H13ClN2OS/c1-10-13(8-18)16(19-11(2)15(10)17)21-9-14(20)12-6-4-3-5-7-12/h3-7H,9H2,1-2H3
InChIKeyGRKUNECUMDCHGI-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.20
Rot. Bonds4

About 5-chloro-4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile

5-chloro-4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile (PubChem CID 569448) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is 5-chloro-4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile
PubChem CID569448
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name5-chloro-4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile
SMILESCc1nc(SCC(=O)c2ccccc2)c(C#N)c(C)c1Cl
InChIInChI=1S/C16H13ClN2OS/c1-10-13(8-18)16(19-11(2)15(10)17)21-9-14(20)12-6-4-3-5-7-12/h3-7H,9H2,1-2H3
InChIKeyGRKUNECUMDCHGI-UHFFFAOYSA-N
XLogP4.20
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-chloro-4,6-dimethyl-2-phenacylsulfanylpyridine-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 5-chloro-4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 5-chloro-4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile (CID 569448) is 5-chloro-4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 5-chloro-4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 5-chloro-4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile is Cc1nc(SCC(=O)c2ccccc2)c(C#N)c(C)c1Cl.
What is the InChIKey of 5-chloro-4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile?
The InChIKey is GRKUNECUMDCHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c1-10-13(8-18)16(19-11(2)15(10)17)21-9-14(20)12-6-4-3-5-7-12/h3-7H,9H2,1-2H3.
What are the key properties of 5-chloro-4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile?
5-chloro-4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile has a molecular weight of 316.81 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 569448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).