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

C10H13NO2S — CID 66113690

IUPAC3-[(4-methyl-2-pyridinyl)sulfanyl]butanoic acid
SMILESCc1ccnc(SC(C)CC(=O)O)c1
InChIInChI=1S/C10H13NO2S/c1-7-3-4-11-9(5-7)14-8(2)6-10(12)13/h3-5,8H,6H2,1-2H3,(H,12,13)
InChIKeyMMLSOMBAZFPOTA-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.35
Rot. Bonds4

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

3-[(4-methyl-2-pyridinyl)sulfanyl]butanoic acid (PubChem CID 66113690) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 3-[(4-methyl-2-pyridinyl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(4-methyl-2-pyridinyl)sulfanyl]butanoic acid
PubChem CID66113690
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name3-[(4-methyl-2-pyridinyl)sulfanyl]butanoic acid
SMILESCc1ccnc(SC(C)CC(=O)O)c1
InChIInChI=1S/C10H13NO2S/c1-7-3-4-11-9(5-7)14-8(2)6-10(12)13/h3-5,8H,6H2,1-2H3,(H,12,13)
InChIKeyMMLSOMBAZFPOTA-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 66329437
3-(2-amino-4-methylphenyl)sulfanylbutanoic acid
CID 14264292
3-(6-chloropyridazin-3-yl)sulfanylbutanoic acid
CID 66113022
3-[[2-(methylcarbamoyl)-4-pyridinyl]sulfanyl]butanoic acid
CID 66115933
2-acetamido-3-[(4-methyl-2-pyridinyl)sulfanyl]propanoic acid
CID 107768382
3-thieno[3,2-c]pyridin-4-ylsulfanylbutanoic acid
CID 66113928
3-[methyl-(4-methylpyridine-2-carbonyl)amino]butanoic acid
CID 110836400
3-[(3-amino-2-pyridinyl)sulfanyl]butanoic acid
CID 61319672
3-(5-methoxyisoquinolin-1-yl)sulfanylbutanoic acid
CID 106536837
4-pyridin-2-ylsulfanylpentan-2-one
CID 64727463
3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylsulfanyl)butanoic acid
CID 106536832
4-[(4-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
CID 79554477

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-2-pyridinyl)sulfanyl]butanoic acid?
The IUPAC name of 3-[(4-methyl-2-pyridinyl)sulfanyl]butanoic acid (CID 66113690) is 3-[(4-methyl-2-pyridinyl)sulfanyl]butanoic acid.
What is the SMILES notation for 3-[(4-methyl-2-pyridinyl)sulfanyl]butanoic acid?
The canonical SMILES for 3-[(4-methyl-2-pyridinyl)sulfanyl]butanoic acid is Cc1ccnc(SC(C)CC(=O)O)c1.
What is the InChIKey of 3-[(4-methyl-2-pyridinyl)sulfanyl]butanoic acid?
The InChIKey is MMLSOMBAZFPOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-7-3-4-11-9(5-7)14-8(2)6-10(12)13/h3-5,8H,6H2,1-2H3,(H,12,13).
What are the key properties of 3-[(4-methyl-2-pyridinyl)sulfanyl]butanoic acid?
3-[(4-methyl-2-pyridinyl)sulfanyl]butanoic acid has a molecular weight of 211.29 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-2-pyridinyl)sulfanyl]butanoic acid is sourced from PubChem (CID 66113690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).