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

C16H14N2O2S — CID 655823

IUPAC2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid
SMILESCc1cc(C)c(C#N)c(SCc2ccccc2C(=O)O)n1
InChIInChI=1S/C16H14N2O2S/c1-10-7-11(2)18-15(14(10)8-17)21-9-12-5-3-4-6-13(12)16(19)20/h3-7H,9H2,1-2H3,(H,19,20)
InChIKeyVPYRBGYTRXAJLJ-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.56
Rot. Bonds4

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 655823) 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 CID655823
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(SCc2ccccc2C(=O)O)n1
InChIInChI=1S/C16H14N2O2S/c1-10-7-11(2)18-15(14(10)8-17)21-9-12-5-3-4-6-13(12)16(19)20/h3-7H,9H2,1-2H3,(H,19,20)
InChIKeyVPYRBGYTRXAJLJ-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 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 655823) 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(SCc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid?
The InChIKey is VPYRBGYTRXAJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-10-7-11(2)18-15(14(10)8-17)21-9-12-5-3-4-6-13(12)16(19)20/h3-7H,9H2,1-2H3,(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 3.56, 4 rotatable bonds, 1 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 655823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).