5-acetyl-2-[(4-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile

C16H13FN2OS — CID 683835

IUPAC5-acetyl-2-[(4-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCc2ccc(F)cc2)nc1C
InChIInChI=1S/C16H13FN2OS/c1-10-15(11(2)20)7-13(8-18)16(19-10)21-9-12-3-5-14(17)6-4-12/h3-7H,9H2,1-2H3
InChIKeyNAIWIZBWOMAAKC-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.90
Rot. Bonds4

About 5-acetyl-2-[(4-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile

5-acetyl-2-[(4-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile (PubChem CID 683835) has the molecular formula C16H13FN2OS and a molecular weight of 300.36 g/mol. Its IUPAC name is 5-acetyl-2-[(4-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-[(4-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile
PubChem CID683835
Molecular FormulaC16H13FN2OS
Molecular Weight300.36 g/mol
Exact Mass300.07
IUPAC Name5-acetyl-2-[(4-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCc2ccc(F)cc2)nc1C
InChIInChI=1S/C16H13FN2OS/c1-10-15(11(2)20)7-13(8-18)16(19-10)21-9-12-3-5-14(17)6-4-12/h3-7H,9H2,1-2H3
InChIKeyNAIWIZBWOMAAKC-UHFFFAOYSA-N
XLogP3.90
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[(4-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-[(4-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile (CID 683835) is 5-acetyl-2-[(4-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-[(4-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-[(4-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(SCc2ccc(F)cc2)nc1C.
What is the InChIKey of 5-acetyl-2-[(4-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile?
The InChIKey is NAIWIZBWOMAAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2OS/c1-10-15(11(2)20)7-13(8-18)16(19-10)21-9-12-3-5-14(17)6-4-12/h3-7H,9H2,1-2H3.
What are the key properties of 5-acetyl-2-[(4-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile?
5-acetyl-2-[(4-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile has a molecular weight of 300.36 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[(4-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 683835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).