2-benzylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

C16H16N2OS — CID 684242

IUPAC2-benzylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(SCc2ccccc2)c1C#N
InChIInChI=1S/C16H16N2OS/c1-12-8-14(10-19-2)15(9-17)16(18-12)20-11-13-6-4-3-5-7-13/h3-8H,10-11H2,1-2H3
InChIKeyRYXCJWPKPQHCEB-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.70
Rot. Bonds5

About 2-benzylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

2-benzylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (PubChem CID 684242) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
PubChem CID684242
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name2-benzylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(SCc2ccccc2)c1C#N
InChIInChI=1S/C16H16N2OS/c1-12-8-14(10-19-2)15(9-17)16(18-12)20-11-13-6-4-3-5-7-13/h3-8H,10-11H2,1-2H3
InChIKeyRYXCJWPKPQHCEB-UHFFFAOYSA-N
XLogP3.70
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (CID 684242) is 2-benzylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is COCc1cc(C)nc(SCc2ccccc2)c1C#N.
What is the InChIKey of 2-benzylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The InChIKey is RYXCJWPKPQHCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-12-8-14(10-19-2)15(9-17)16(18-12)20-11-13-6-4-3-5-7-13/h3-8H,10-11H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
2-benzylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile has a molecular weight of 284.38 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 684242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).