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

C16H14N2O2S — CID 28914266

IUPAC3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid
SMILESCc1cc(C)c(C#N)c(SCc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C16H14N2O2S/c1-10-6-11(2)18-15(14(10)8-17)21-9-12-4-3-5-13(7-12)16(19)20/h3-7H,9H2,1-2H3,(H,19,20)
InChIKeyNMANXFOLNJKZFX-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.56
Rot. Bonds4

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

3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid (PubChem CID 28914266) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid
PubChem CID28914266
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid
SMILESCc1cc(C)c(C#N)c(SCc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C16H14N2O2S/c1-10-6-11(2)18-15(14(10)8-17)21-9-12-4-3-5-13(7-12)16(19)20/h3-7H,9H2,1-2H3,(H,19,20)
InChIKeyNMANXFOLNJKZFX-UHFFFAOYSA-N
XLogP3.56
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid (CID 28914266) is 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid is Cc1cc(C)c(C#N)c(SCc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid?
The InChIKey is NMANXFOLNJKZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-10-6-11(2)18-15(14(10)8-17)21-9-12-4-3-5-13(7-12)16(19)20/h3-7H,9H2,1-2H3,(H,19,20).
What are the key properties of 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid?
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid has a molecular weight of 298.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 28914266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).