4-butan-2-ylsulfanylpyridine-2-carboxylic acid

C10H13NO2S — CID 43143115

IUPAC4-butan-2-ylsulfanylpyridine-2-carboxylic acid
SMILESCCC(C)Sc1ccnc(C(=O)O)c1
InChIInChI=1S/C10H13NO2S/c1-3-7(2)14-8-4-5-11-9(6-8)10(12)13/h4-7H,3H2,1-2H3,(H,12,13)
InChIKeyMWOADDFLHSDVKK-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.67
Rot. Bonds4

About 4-butan-2-ylsulfanylpyridine-2-carboxylic acid

4-butan-2-ylsulfanylpyridine-2-carboxylic acid (PubChem CID 43143115) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 4-butan-2-ylsulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-butan-2-ylsulfanylpyridine-2-carboxylic acid
PubChem CID43143115
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name4-butan-2-ylsulfanylpyridine-2-carboxylic acid
SMILESCCC(C)Sc1ccnc(C(=O)O)c1
InChIInChI=1S/C10H13NO2S/c1-3-7(2)14-8-4-5-11-9(6-8)10(12)13/h4-7H,3H2,1-2H3,(H,12,13)
InChIKeyMWOADDFLHSDVKK-UHFFFAOYSA-N
XLogP2.67
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-butan-2-ylsulfanylpyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(ethylamino)-1-oxopropan-2-yl]sulfanylpyridine-2-carboxylic acid
CID 79554034
4-(1-amino-1-oxopropan-2-yl)sulfanylpyridine-2-carboxylic acid
CID 79554707
4-(1-cyanoethylsulfanyl)pyridine-2-carboxylic acid
CID 79554467
5-butan-2-ylsulfanylpyridine-2-carboxylic acid
CID 115491202
3-[[2-(methylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid
CID 66115933
4-[2-(ethylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554887
4-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpyridine-2-carboxylic acid
CID 79554308
4-[(1R)-1-aminopropyl]pyridine-2-carboxylic acid
CID 55293398
4-butan-2-yloxypyridine-2-carboxylic acid
CID 60903768
4-but-2-enylsulfanylpyridine-2-carboxylic acid
CID 79554712
2-[[2-(ethylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid
CID 105354798
4-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-2-carboxylic acid
CID 79554641

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylsulfanylpyridine-2-carboxylic acid?
The IUPAC name of 4-butan-2-ylsulfanylpyridine-2-carboxylic acid (CID 43143115) is 4-butan-2-ylsulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-butan-2-ylsulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 4-butan-2-ylsulfanylpyridine-2-carboxylic acid is CCC(C)Sc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-butan-2-ylsulfanylpyridine-2-carboxylic acid?
The InChIKey is MWOADDFLHSDVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-3-7(2)14-8-4-5-11-9(6-8)10(12)13/h4-7H,3H2,1-2H3,(H,12,13).
What are the key properties of 4-butan-2-ylsulfanylpyridine-2-carboxylic acid?
4-butan-2-ylsulfanylpyridine-2-carboxylic acid has a molecular weight of 211.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylsulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 43143115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).