3-(pyridin-2-ylmethylsulfanyl)propanoic acid

C9H11NO2S — CID 23369400

IUPAC3-(pyridin-2-ylmethylsulfanyl)propanoic acid
SMILESO=C(O)CCSCc1ccccn1
InChIInChI=1S/C9H11NO2S/c11-9(12)4-6-13-7-8-3-1-2-5-10-8/h1-3,5H,4,6-7H2,(H,11,12)
InChIKeyKYLBQAZNQIHSNN-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.79
Rot. Bonds5

About 3-(pyridin-2-ylmethylsulfanyl)propanoic acid

3-(pyridin-2-ylmethylsulfanyl)propanoic acid (PubChem CID 23369400) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 3-(pyridin-2-ylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(pyridin-2-ylmethylsulfanyl)propanoic acid
PubChem CID23369400
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name3-(pyridin-2-ylmethylsulfanyl)propanoic acid
SMILESO=C(O)CCSCc1ccccn1
InChIInChI=1S/C9H11NO2S/c11-9(12)4-6-13-7-8-3-1-2-5-10-8/h1-3,5H,4,6-7H2,(H,11,12)
InChIKeyKYLBQAZNQIHSNN-UHFFFAOYSA-N
XLogP1.79
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.79
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
2-((Carboxymethyl)sulfanyl)-1-pyridiniumolate
CID 2063326
3-(Pyridin-2-ylsulfanyl)propanoic acid
CID 2767905
3-(Pyridin-2-yl)prop-2-enoic acid
CID 5356626
(4-Pyridylthio)acetic acid
CID 82574
N-phenyl-2-(2-pyridylmethylthio)acetamide
CID 650720
s-beta-(4-Pyridylethyl)-L-cysteine
CID 100063
3-(2-Pyridyldithio)propionic Acid
CID 11806088
1-((2-Pyridinylmethyl)thio)acetone
CID 264035
3-[(1-Oxidopyridin-1-ium-2-yl)disulfanyl]propanoic acid
CID 13751046
{[2-(6-Methyl-3-pyridinyl)ethyl]thio}acetic acid
CID 1908695
2-[(Methylsulfanyl)methyl]pyridine
CID 265899

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-ylmethylsulfanyl)propanoic acid?
The IUPAC name of 3-(pyridin-2-ylmethylsulfanyl)propanoic acid (CID 23369400) is 3-(pyridin-2-ylmethylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(pyridin-2-ylmethylsulfanyl)propanoic acid?
The canonical SMILES for 3-(pyridin-2-ylmethylsulfanyl)propanoic acid is O=C(O)CCSCc1ccccn1.
What is the InChIKey of 3-(pyridin-2-ylmethylsulfanyl)propanoic acid?
The InChIKey is KYLBQAZNQIHSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c11-9(12)4-6-13-7-8-3-1-2-5-10-8/h1-3,5H,4,6-7H2,(H,11,12).
What are the key properties of 3-(pyridin-2-ylmethylsulfanyl)propanoic acid?
3-(pyridin-2-ylmethylsulfanyl)propanoic acid has a molecular weight of 197.26 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-2-ylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 23369400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).