4-(pyridin-2-ylmethylsulfanyl)butanoic acid

C10H13NO2S — CID 20510753

IUPAC4-(pyridin-2-ylmethylsulfanyl)butanoic acid
SMILESO=C(O)CCCSCc1ccccn1
InChIInChI=1S/C10H13NO2S/c12-10(13)5-3-7-14-8-9-4-1-2-6-11-9/h1-2,4,6H,3,5,7-8H2,(H,12,13)
InChIKeyGIVVTWNQQBYBGK-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.18
Rot. Bonds6

About 4-(pyridin-2-ylmethylsulfanyl)butanoic acid

4-(pyridin-2-ylmethylsulfanyl)butanoic acid (PubChem CID 20510753) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 4-(pyridin-2-ylmethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name4-(pyridin-2-ylmethylsulfanyl)butanoic acid
PubChem CID20510753
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name4-(pyridin-2-ylmethylsulfanyl)butanoic acid
SMILESO=C(O)CCCSCc1ccccn1
InChIInChI=1S/C10H13NO2S/c12-10(13)5-3-7-14-8-9-4-1-2-6-11-9/h1-2,4,6H,3,5,7-8H2,(H,12,13)
InChIKeyGIVVTWNQQBYBGK-UHFFFAOYSA-N
XLogP2.18
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Pyridin-2-ylsulfanyl)-acetic acid
CID 654661
3-(Pyridin-2-yl)propanoic acid
CID 564292
3-(Pyridin-2-ylsulfanyl)propanoic acid
CID 2767905
(4-Pyridylthio)acetic acid
CID 82574
s-beta-(4-Pyridylethyl)-L-cysteine
CID 100063
3-(2-Pyridyldithio)propionic Acid
CID 11806088
1-((2-Pyridinylmethyl)thio)acetone
CID 264035
{[2-(6-Methyl-3-pyridinyl)ethyl]thio}acetic acid
CID 1908695
2-[(Methylsulfanyl)methyl]pyridine
CID 265899
4-(2-Pyridyldithio)pentanoic acid
CID 11536061
4-(2-Pyridyldithio)butanoic acid
CID 11629990
3-[(Pyridin-2-ylmethyl)sulfanyl]propanoic acid
CID 23369400

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-2-ylmethylsulfanyl)butanoic acid?
The IUPAC name of 4-(pyridin-2-ylmethylsulfanyl)butanoic acid (CID 20510753) is 4-(pyridin-2-ylmethylsulfanyl)butanoic acid.
What is the SMILES notation for 4-(pyridin-2-ylmethylsulfanyl)butanoic acid?
The canonical SMILES for 4-(pyridin-2-ylmethylsulfanyl)butanoic acid is O=C(O)CCCSCc1ccccn1.
What is the InChIKey of 4-(pyridin-2-ylmethylsulfanyl)butanoic acid?
The InChIKey is GIVVTWNQQBYBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c12-10(13)5-3-7-14-8-9-4-1-2-6-11-9/h1-2,4,6H,3,5,7-8H2,(H,12,13).
What are the key properties of 4-(pyridin-2-ylmethylsulfanyl)butanoic acid?
4-(pyridin-2-ylmethylsulfanyl)butanoic acid has a molecular weight of 211.29 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-2-ylmethylsulfanyl)butanoic acid is sourced from PubChem (CID 20510753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).