6-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid

C12H10N2O4S2 — CID 114598457

IUPAC6-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
SMILESCS(=O)(=O)c1cccnc1Sc1ccc(C(=O)O)cn1
InChIInChI=1S/C12H10N2O4S2/c1-20(17,18)9-3-2-6-13-11(9)19-10-5-4-8(7-14-10)12(15)16/h2-7H,1H3,(H,15,16)
InChIKeyPJASXOPADMCGOY-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.73
Rot. Bonds4

About 6-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid

6-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid (PubChem CID 114598457) has the molecular formula C12H10N2O4S2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 6-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
PubChem CID114598457
Molecular FormulaC12H10N2O4S2
Molecular Weight310.36 g/mol
Exact Mass310.01
IUPAC Name6-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
SMILESCS(=O)(=O)c1cccnc1Sc1ccc(C(=O)O)cn1
InChIInChI=1S/C12H10N2O4S2/c1-20(17,18)9-3-2-6-13-11(9)19-10-5-4-8(7-14-10)12(15)16/h2-7H,1H3,(H,15,16)
InChIKeyPJASXOPADMCGOY-UHFFFAOYSA-N
XLogP1.73
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(3-bromo-4-methyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 106875322
2-methyl-5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]benzoic acid
CID 114598476
6-methylsulfonylpyridine-3-carboxylic acid
CID 53429616
4-[(3-methylsulfonyl-2-pyridinyl)oxy]benzoic acid
CID 114599458
6-(4-acetylphenyl)sulfanylpyridine-3-carboxylic acid
CID 61329285
6-(2-methylsulfonylphenoxy)pyridine-3-carboxylic acid
CID 125498323
2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
CID 114598465
6-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]pyridine-3-carboxylic acid
CID 114574008
6-(2-methoxyphenyl)sulfanylpyridine-3-carboxylic acid
CID 55136319
6-(5-bromopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 55251280
6-(2-ethylsulfonylethylsulfanyl)pyridine-3-carboxylic acid
CID 61304813
6-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 81132972

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid (CID 114598457) is 6-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid is CS(=O)(=O)c1cccnc1Sc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The InChIKey is PJASXOPADMCGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4S2/c1-20(17,18)9-3-2-6-13-11(9)19-10-5-4-8(7-14-10)12(15)16/h2-7H,1H3,(H,15,16).
What are the key properties of 6-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
6-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid has a molecular weight of 310.36 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 114598457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).