2-[(3-cyano-4,6-dimethyl-2-pyridinyl)-sulfanylmethyl]benzoic acid

C16H14N2O2S — CID 22298910

IUPAC2-[(3-cyano-4,6-dimethyl-2-pyridinyl)-sulfanylmethyl]benzoic acid
SMILESCc1cc(C)c(C#N)c(C(S)c2ccccc2C(=O)O)n1
InChIInChI=1S/C16H14N2O2S/c1-9-7-10(2)18-14(13(9)8-17)15(21)11-5-3-4-6-12(11)16(19)20/h3-7,15,21H,1-2H3,(H,19,20)
InChIKeyVLBUQNUBAYAMNG-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.29
Rot. Bonds3

About 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)-sulfanylmethyl]benzoic acid

2-[(3-cyano-4,6-dimethyl-2-pyridinyl)-sulfanylmethyl]benzoic acid (PubChem CID 22298910) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)-sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)-sulfanylmethyl]benzoic acid
PubChem CID22298910
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)-sulfanylmethyl]benzoic acid
SMILESCc1cc(C)c(C#N)c(C(S)c2ccccc2C(=O)O)n1
InChIInChI=1S/C16H14N2O2S/c1-9-7-10(2)18-14(13(9)8-17)15(21)11-5-3-4-6-12(11)16(19)20/h3-7,15,21H,1-2H3,(H,19,20)
InChIKeyVLBUQNUBAYAMNG-UHFFFAOYSA-N
XLogP3.29
TPSA73.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-propan-2-ylbenzoic acid
CID 123659898
4-bromo-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
CID 115382285
2-chloro-5-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoic acid
CID 60860716
2-[2-(2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 22330960
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-4-fluorobenzoic acid
CID 107016460
4,6-dimethylpyrimidin-2-amine;phthalic acid
CID 68723987
4,6-dimethylpyrimidin-2-amine;2-methylbenzoic acid
CID 139144557
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 46624921
(2R)-2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-2-phenylacetamide
CID 31256288
4,6-dimethyl-2-[1-(2-methylphenyl)ethylamino]pyridine-3-carbonitrile
CID 60704126
bis(2-methylbenzoic acid);hydrate
CID 69398343
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid
CID 5175428

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)-sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)-sulfanylmethyl]benzoic acid (CID 22298910) is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)-sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)-sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)-sulfanylmethyl]benzoic acid is Cc1cc(C)c(C#N)c(C(S)c2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)-sulfanylmethyl]benzoic acid?
The InChIKey is VLBUQNUBAYAMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-9-7-10(2)18-14(13(9)8-17)15(21)11-5-3-4-6-12(11)16(19)20/h3-7,15,21H,1-2H3,(H,19,20).
What are the key properties of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)-sulfanylmethyl]benzoic acid?
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)-sulfanylmethyl]benzoic acid has a molecular weight of 298.37 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)-sulfanylmethyl]benzoic acid is sourced from PubChem (CID 22298910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).