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

C14H13NO2S — CID 102924507

IUPAC4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
SMILESCc1cc(C)nc(Sc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C14H13NO2S/c1-9-7-10(2)15-13(8-9)18-12-5-3-11(4-6-12)14(16)17/h3-8H,1-2H3,(H,16,17)
InChIKeyVHXZWULHDHSMPC-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.55
Rot. Bonds3

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

4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid (PubChem CID 102924507) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
PubChem CID102924507
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
SMILESCc1cc(C)nc(Sc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C14H13NO2S/c1-9-7-10(2)15-13(8-9)18-12-5-3-11(4-6-12)14(16)17/h3-8H,1-2H3,(H,16,17)
InChIKeyVHXZWULHDHSMPC-UHFFFAOYSA-N
XLogP3.55
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
CID 102925985
4-(2-methylquinolin-4-yl)sulfanylbenzoic acid
CID 43525434
6-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpyridine-3-carboxylic acid
CID 102924513
2-chloro-6-(4-methylphenyl)sulfanylpyridine-4-carboxylic acid
CID 43166621
4-(5,6-dimethylpyrazin-2-yl)sulfanylbenzoic acid
CID 114474921
N-[[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]ethanamine
CID 102926128
N-[[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methylpropan-2-amine
CID 102926160
ethyl 2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate
CID 102925455
4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid
CID 14177975
4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium)
CID 67856181
2-bromo-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
CID 107540891
4-(2-methoxycarbonylpyrimidin-4-yl)sulfanylbenzoic acid
CID 66285000

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid?
The IUPAC name of 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid (CID 102924507) is 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid.
What is the SMILES notation for 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid?
The canonical SMILES for 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid is Cc1cc(C)nc(Sc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid?
The InChIKey is VHXZWULHDHSMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-9-7-10(2)15-13(8-9)18-12-5-3-11(4-6-12)14(16)17/h3-8H,1-2H3,(H,16,17).
What are the key properties of 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid?
4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid has a molecular weight of 259.33 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid is sourced from PubChem (CID 102924507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).