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

C16H14N2OS — CID 570011

IUPAC4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C16H14N2OS/c1-11-8-12(2)18-16(14(11)9-17)20-10-15(19)13-6-4-3-5-7-13/h3-8H,10H2,1-2H3
InChIKeyIBTOKBFICVBTAK-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.55
Rot. Bonds4

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

4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile (PubChem CID 570011) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile
PubChem CID570011
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C16H14N2OS/c1-11-8-12(2)18-16(14(11)9-17)20-10-15(19)13-6-4-3-5-7-13/h3-8H,10H2,1-2H3
InChIKeyIBTOKBFICVBTAK-UHFFFAOYSA-N
XLogP3.55
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile (CID 570011) is 4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCC(=O)c2ccccc2)n1.
What is the InChIKey of 4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile?
The InChIKey is IBTOKBFICVBTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-11-8-12(2)18-16(14(11)9-17)20-10-15(19)13-6-4-3-5-7-13/h3-8H,10H2,1-2H3.
What are the key properties of 4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile?
4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile has a molecular weight of 282.37 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-phenacylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 570011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).