5-acetyl-2-benzylsulfanyl-6-methylpyridine-3-carbonitrile

C16H14N2OS — CID 563832

IUPAC5-acetyl-2-benzylsulfanyl-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCc2ccccc2)nc1C
InChIInChI=1S/C16H14N2OS/c1-11-15(12(2)19)8-14(9-17)16(18-11)20-10-13-6-4-3-5-7-13/h3-8H,10H2,1-2H3
InChIKeyFDMKMPPVHACAIP-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.76
Rot. Bonds4

About 5-acetyl-2-benzylsulfanyl-6-methylpyridine-3-carbonitrile

5-acetyl-2-benzylsulfanyl-6-methylpyridine-3-carbonitrile (PubChem CID 563832) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 5-acetyl-2-benzylsulfanyl-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-benzylsulfanyl-6-methylpyridine-3-carbonitrile
PubChem CID563832
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name5-acetyl-2-benzylsulfanyl-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCc2ccccc2)nc1C
InChIInChI=1S/C16H14N2OS/c1-11-15(12(2)19)8-14(9-17)16(18-11)20-10-13-6-4-3-5-7-13/h3-8H,10H2,1-2H3
InChIKeyFDMKMPPVHACAIP-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-benzylsulfanyl-6-methylpyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-benzylsulfanyl-6-methylpyridine-3-carbonitrile (CID 563832) is 5-acetyl-2-benzylsulfanyl-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-benzylsulfanyl-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-benzylsulfanyl-6-methylpyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(SCc2ccccc2)nc1C.
What is the InChIKey of 5-acetyl-2-benzylsulfanyl-6-methylpyridine-3-carbonitrile?
The InChIKey is FDMKMPPVHACAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-11-15(12(2)19)8-14(9-17)16(18-11)20-10-13-6-4-3-5-7-13/h3-8H,10H2,1-2H3.
What are the key properties of 5-acetyl-2-benzylsulfanyl-6-methylpyridine-3-carbonitrile?
5-acetyl-2-benzylsulfanyl-6-methylpyridine-3-carbonitrile has a molecular weight of 282.37 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-benzylsulfanyl-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 563832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).