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

C15H12N2O2S — CID 81053887

IUPAC3-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]benzoic acid
SMILESCc1cc(Sc2cccc(C(=O)O)c2)c(C#N)c(C)n1
InChIInChI=1S/C15H12N2O2S/c1-9-6-14(13(8-16)10(2)17-9)20-12-5-3-4-11(7-12)15(18)19/h3-7H,1-2H3,(H,18,19)
InChIKeyULJSZAJVAGATAO-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.42
Rot. Bonds3

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

3-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]benzoic acid (PubChem CID 81053887) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]benzoic acid
PubChem CID81053887
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name3-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]benzoic acid
SMILESCc1cc(Sc2cccc(C(=O)O)c2)c(C#N)c(C)n1
InChIInChI=1S/C15H12N2O2S/c1-9-6-14(13(8-16)10(2)17-9)20-12-5-3-4-11(7-12)15(18)19/h3-7H,1-2H3,(H,18,19)
InChIKeyULJSZAJVAGATAO-UHFFFAOYSA-N
XLogP3.42
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]benzoic acid?
The IUPAC name of 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]benzoic acid (CID 81053887) is 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]benzoic acid.
What is the SMILES notation for 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]benzoic acid?
The canonical SMILES for 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]benzoic acid is Cc1cc(Sc2cccc(C(=O)O)c2)c(C#N)c(C)n1.
What is the InChIKey of 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]benzoic acid?
The InChIKey is ULJSZAJVAGATAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c1-9-6-14(13(8-16)10(2)17-9)20-12-5-3-4-11(7-12)15(18)19/h3-7H,1-2H3,(H,18,19).
What are the key properties of 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]benzoic acid?
3-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]benzoic acid has a molecular weight of 284.34 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]benzoic acid is sourced from PubChem (CID 81053887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).