4-(methyldisulfanyl)pyridine-3-carboxylic acid

C7H7NO2S2 — CID 135338592

IUPAC4-(methyldisulfanyl)pyridine-3-carboxylic acid
SMILESCSSc1ccncc1C(=O)O
InChIInChI=1S/C7H7NO2S2/c1-11-12-6-2-3-8-4-5(6)7(9)10/h2-4H,1H3,(H,9,10)
InChIKeyBQTHAIKVTHMYOX-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.15
Rot. Bonds3

About 4-(methyldisulfanyl)pyridine-3-carboxylic acid

4-(methyldisulfanyl)pyridine-3-carboxylic acid (PubChem CID 135338592) has the molecular formula C7H7NO2S2 and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-(methyldisulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(methyldisulfanyl)pyridine-3-carboxylic acid
PubChem CID135338592
Molecular FormulaC7H7NO2S2
Molecular Weight201.27 g/mol
Exact Mass200.99
IUPAC Name4-(methyldisulfanyl)pyridine-3-carboxylic acid
SMILESCSSc1ccncc1C(=O)O
InChIInChI=1S/C7H7NO2S2/c1-11-12-6-2-3-8-4-5(6)7(9)10/h2-4H,1H3,(H,9,10)
InChIKeyBQTHAIKVTHMYOX-UHFFFAOYSA-N
XLogP2.15
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

4-(2-hydroxyethylsulfanyl)pyridine-3-carboxylic acid
CID 79007092
4-(4-chlorophenyl)sulfanylpyridine-3-carboxylic acid
CID 13220911
pyridine-3,4-dicarboxylic acid;dihydrochloride
CID 70421739
3-acetylpyridine-4-carboxylic acid
CID 19902844
4-[2-(diethylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 114233075
4-(2-fluorophenyl)sulfanylpyridine-3-carboxylic acid
CID 81237081
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 81238875
4-iodopyridine-3-carboxylic acid
CID 818279
4-fluoropyridine-3-carboxylic acid
CID 2762936
3-(4-carboxy-3-pyridinyl)pyridine-4-carboxylic acid
CID 91435588
4-(methylcarbamoyl)pyridine-3-carboxylic acid
CID 130493888
4-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]pyridine-3-carboxylic acid
CID 114244443

Frequently Asked Questions

What is the IUPAC name of 4-(methyldisulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 4-(methyldisulfanyl)pyridine-3-carboxylic acid (CID 135338592) is 4-(methyldisulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(methyldisulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 4-(methyldisulfanyl)pyridine-3-carboxylic acid is CSSc1ccncc1C(=O)O.
What is the InChIKey of 4-(methyldisulfanyl)pyridine-3-carboxylic acid?
The InChIKey is BQTHAIKVTHMYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S2/c1-11-12-6-2-3-8-4-5(6)7(9)10/h2-4H,1H3,(H,9,10).
What are the key properties of 4-(methyldisulfanyl)pyridine-3-carboxylic acid?
4-(methyldisulfanyl)pyridine-3-carboxylic acid has a molecular weight of 201.27 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methyldisulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 135338592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).