2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

C16H13N3S — CID 40552199

IUPAC2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2cccc(C#N)c2)n1
InChIInChI=1S/C16H13N3S/c1-11-6-12(2)19-16(15(11)9-18)20-10-14-5-3-4-13(7-14)8-17/h3-7H,10H2,1-2H3
InChIKeyMMXIALJYZALDSL-UHFFFAOYSA-N
MW279.37 g/mol
LogP3.73
Rot. Bonds3

About 2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 40552199) has the molecular formula C16H13N3S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID40552199
Molecular FormulaC16H13N3S
Molecular Weight279.37 g/mol
Exact Mass279.08
IUPAC Name2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2cccc(C#N)c2)n1
InChIInChI=1S/C16H13N3S/c1-11-6-12(2)19-16(15(11)9-18)20-10-14-5-3-4-13(7-14)8-17/h3-7H,10H2,1-2H3
InChIKeyMMXIALJYZALDSL-UHFFFAOYSA-N
XLogP3.73
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 28914266
2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 724579
4-[(3-cyanophenyl)methylsulfanyl]-2-cyclopropyl-6-methylpyrimidine-5-carbonitrile
CID 43055689
2-[(4-tert-butylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 866024
2-[(2-ethylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 2810516
2-(furan-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
CID 60658664
4,6-dimethyl-2-(quinolin-2-ylmethylsulfanyl)pyridine-3-carbonitrile
CID 112797814
3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile
CID 28548098
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 42117282
4,6-dimethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile
CID 4858805
6-methyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
CID 62771802
3-(disulfanylmethyl)benzonitrile
CID 129166878

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (CID 40552199) is 2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCc2cccc(C#N)c2)n1.
What is the InChIKey of 2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is MMXIALJYZALDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3S/c1-11-6-12(2)19-16(15(11)9-18)20-10-14-5-3-4-13(7-14)8-17/h3-7H,10H2,1-2H3.
What are the key properties of 2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 279.37 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 40552199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).