2-benzylsulfanyl-4-methylpyridine-3-carbonitrile

C14H12N2S — CID 5213146

IUPAC2-benzylsulfanyl-4-methylpyridine-3-carbonitrile
SMILESCc1ccnc(SCc2ccccc2)c1C#N
InChIInChI=1S/C14H12N2S/c1-11-7-8-16-14(13(11)9-15)17-10-12-5-3-2-4-6-12/h2-8H,10H2,1H3
InChIKeyRUYKALMCVODGMG-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.55
Rot. Bonds3

About 2-benzylsulfanyl-4-methylpyridine-3-carbonitrile

2-benzylsulfanyl-4-methylpyridine-3-carbonitrile (PubChem CID 5213146) has the molecular formula C14H12N2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-methylpyridine-3-carbonitrile
PubChem CID5213146
Molecular FormulaC14H12N2S
Molecular Weight240.33 g/mol
Exact Mass240.07
IUPAC Name2-benzylsulfanyl-4-methylpyridine-3-carbonitrile
SMILESCc1ccnc(SCc2ccccc2)c1C#N
InChIInChI=1S/C14H12N2S/c1-11-7-8-16-14(13(11)9-15)17-10-12-5-3-2-4-6-12/h2-8H,10H2,1H3
InChIKeyRUYKALMCVODGMG-UHFFFAOYSA-N
XLogP3.55
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzylsulfanyl-5-(2-methyl-3-pyridinyl)-1H-pyrazole-4-carbonitrile
CID 17407267
2-benzylsulfanylpyrimidine-4-carbonitrile
CID 107551302
2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyridine-3-carbonitrile
CID 1475700
4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile
CID 135005337
2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 40552199
2-amino-6-benzylsulfanyl-4-ethylpyridine-3,5-dicarbonitrile
CID 745538
4-benzylsulfanyl-5-methylpyrimidin-2-amine
CID 80884331
2-benzylsulfanyl-6-chloro-3-methylpyridine
CID 139389202
2-benzylsulfanyl-6-chloro-4-phenylpyridine-3,5-dicarbonitrile
CID 87084371
2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 724579
5-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile
CID 3293423
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 28914266

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-methylpyridine-3-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4-methylpyridine-3-carbonitrile (CID 5213146) is 2-benzylsulfanyl-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-methylpyridine-3-carbonitrile is Cc1ccnc(SCc2ccccc2)c1C#N.
What is the InChIKey of 2-benzylsulfanyl-4-methylpyridine-3-carbonitrile?
The InChIKey is RUYKALMCVODGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S/c1-11-7-8-16-14(13(11)9-15)17-10-12-5-3-2-4-6-12/h2-8H,10H2,1H3.
What are the key properties of 2-benzylsulfanyl-4-methylpyridine-3-carbonitrile?
2-benzylsulfanyl-4-methylpyridine-3-carbonitrile has a molecular weight of 240.33 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 5213146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).