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

C14H12ClNO2S — CID 102925985

IUPAC3-chloro-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
SMILESCc1cc(C)nc(Sc2ccc(C(=O)O)cc2Cl)c1
InChIInChI=1S/C14H12ClNO2S/c1-8-5-9(2)16-13(6-8)19-12-4-3-10(14(17)18)7-11(12)15/h3-7H,1-2H3,(H,17,18)
InChIKeyGGYJXDSXPLPAFH-UHFFFAOYSA-N
MW293.78 g/mol
LogP4.20
Rot. Bonds3

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

3-chloro-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid (PubChem CID 102925985) has the molecular formula C14H12ClNO2S and a molecular weight of 293.78 g/mol. Its IUPAC name is 3-chloro-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
PubChem CID102925985
Molecular FormulaC14H12ClNO2S
Molecular Weight293.78 g/mol
Exact Mass293.03
IUPAC Name3-chloro-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
SMILESCc1cc(C)nc(Sc2ccc(C(=O)O)cc2Cl)c1
InChIInChI=1S/C14H12ClNO2S/c1-8-5-9(2)16-13(6-8)19-12-4-3-10(14(17)18)7-11(12)15/h3-7H,1-2H3,(H,17,18)
InChIKeyGGYJXDSXPLPAFH-UHFFFAOYSA-N
XLogP4.20
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid
CID 102924507
3-chloro-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 65041084
3-chloro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 63090371
3-chloro-4-pyrazin-2-ylsulfanylbenzoic acid
CID 63514210
2-bromo-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
CID 107540891
ethyl 3-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoate
CID 102925477
6-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpyridine-3-carboxylic acid
CID 102924513
3-chloro-4-(4-ethylphenyl)sulfanylbenzoic acid
CID 91878865
4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzonitrile
CID 102924874
5-chloro-6-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-hydroxy-1,3-dihydroindol-2-one
CID 102926178
1-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitrophenyl]ethanone
CID 102925074
1-[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone
CID 106923038

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid (CID 102925985) is 3-chloro-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid is Cc1cc(C)nc(Sc2ccc(C(=O)O)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid?
The InChIKey is GGYJXDSXPLPAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S/c1-8-5-9(2)16-13(6-8)19-12-4-3-10(14(17)18)7-11(12)15/h3-7H,1-2H3,(H,17,18).
What are the key properties of 3-chloro-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid?
3-chloro-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid has a molecular weight of 293.78 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzoic acid is sourced from PubChem (CID 102925985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).