3-[(3-methyl-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid

C12H10N2O2S — CID 175595253

IUPAC3-[(3-methyl-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid
SMILESCc1cccnc1Sc1cnccc1C(=O)O
InChIInChI=1S/C12H10N2O2S/c1-8-3-2-5-14-11(8)17-10-7-13-6-4-9(10)12(15)16/h2-7H,1H3,(H,15,16)
InChIKeyHDZMDUBRWKPQSR-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.63
Rot. Bonds3

About 3-[(3-methyl-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid

3-[(3-methyl-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid (PubChem CID 175595253) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 3-[(3-methyl-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methyl-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid
PubChem CID175595253
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name3-[(3-methyl-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid
SMILESCc1cccnc1Sc1cnccc1C(=O)O
InChIInChI=1S/C12H10N2O2S/c1-8-3-2-5-14-11(8)17-10-7-13-6-4-9(10)12(15)16/h2-7H,1H3,(H,15,16)
InChIKeyHDZMDUBRWKPQSR-UHFFFAOYSA-N
XLogP2.63
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 11644442
3-(1-methylimidazol-2-yl)sulfanylpyridine-4-carboxylic acid
CID 114288969
3-(1H-imidazol-2-ylsulfanyl)pyridine-4-carboxylic acid
CID 107779217
4-[(3-methyl-2-pyridinyl)carbamoyl]pyridine-3-carboxylic acid
CID 114244313
3-naphthalen-2-ylsulfanylpyridine-4-carboxylic acid
CID 114289004
3-(6-methylpyridazin-3-yl)sulfanylpyridine-4-carboxylic acid;nitrous acid
CID 175595182
3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid
CID 114289002
2-[(3-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid
CID 107112696
2-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]benzoic acid
CID 79713427
3-(1,3-benzoxazol-2-ylsulfanyl)pyridine-4-carboxylic acid
CID 114288987
2-(3,6-dimethylpyrazin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 65416667
3-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid
CID 105062859

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[(3-methyl-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid (CID 175595253) is 3-[(3-methyl-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[(3-methyl-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[(3-methyl-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid is Cc1cccnc1Sc1cnccc1C(=O)O.
What is the InChIKey of 3-[(3-methyl-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid?
The InChIKey is HDZMDUBRWKPQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-8-3-2-5-14-11(8)17-10-7-13-6-4-9(10)12(15)16/h2-7H,1H3,(H,15,16).
What are the key properties of 3-[(3-methyl-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid?
3-[(3-methyl-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid has a molecular weight of 246.29 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 175595253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).