4-(4-chlorophenyl)sulfanylpyridine-3-carboxylic acid

C12H8ClNO2S — CID 13220911

IUPAC4-(4-chlorophenyl)sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C12H8ClNO2S/c13-8-1-3-9(4-2-8)17-11-5-6-14-7-10(11)12(15)16/h1-7H,(H,15,16)
InChIKeyQMKSLLINVBNXDG-UHFFFAOYSA-N
MW265.72 g/mol
LogP3.58
Rot. Bonds3

About 4-(4-chlorophenyl)sulfanylpyridine-3-carboxylic acid

4-(4-chlorophenyl)sulfanylpyridine-3-carboxylic acid (PubChem CID 13220911) has the molecular formula C12H8ClNO2S and a molecular weight of 265.72 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanylpyridine-3-carboxylic acid
PubChem CID13220911
Molecular FormulaC12H8ClNO2S
Molecular Weight265.72 g/mol
Exact Mass265.00
IUPAC Name4-(4-chlorophenyl)sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cnccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C12H8ClNO2S/c13-8-1-3-9(4-2-8)17-11-5-6-14-7-10(11)12(15)16/h1-7H,(H,15,16)
InChIKeyQMKSLLINVBNXDG-UHFFFAOYSA-N
XLogP3.58
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.72
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-fluorophenyl)sulfanylpyridine-3-carboxylic acid
CID 81237081
5-[(3-bromo-4-pyridinyl)sulfanyl]-2-chlorobenzoic acid
CID 113451989
4-(methyldisulfanyl)pyridine-3-carboxylic acid
CID 135338592
4-(2-hydroxyethylsulfanyl)pyridine-3-carboxylic acid
CID 79007092
4-[(4-chlorophenyl)carbamoyl]pyridine-3-carboxylic acid
CID 53270765
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 81238875
2-acetyl-3-(4-chlorophenyl)sulfanylbenzoic acid
CID 91875777
6-methyl-4-pyridin-4-ylsulfanylpyridine-3-carboxylic acid
CID 81237651
4-fluoropyridine-3-carboxylic acid
CID 2762936
3-naphthalen-2-ylsulfanylpyridine-4-carboxylic acid
CID 114289004
2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid
CID 91876940
3-(4-chlorophenoxy)pyridine-4-carboxylic acid
CID 114288873

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)sulfanylpyridine-3-carboxylic acid (CID 13220911) is 4-(4-chlorophenyl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)sulfanylpyridine-3-carboxylic acid is O=C(O)c1cnccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is QMKSLLINVBNXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO2S/c13-8-1-3-9(4-2-8)17-11-5-6-14-7-10(11)12(15)16/h1-7H,(H,15,16).
What are the key properties of 4-(4-chlorophenyl)sulfanylpyridine-3-carboxylic acid?
4-(4-chlorophenyl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 265.72 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 13220911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).