2-(pyridin-3-ylmethylsulfanyl)propanoic acid

C9H11NO2S — CID 24692190

IUPAC2-(pyridin-3-ylmethylsulfanyl)propanoic acid
SMILESCC(SCc1cccnc1)C(=O)O
InChIInChI=1S/C9H11NO2S/c1-7(9(11)12)13-6-8-3-2-4-10-5-8/h2-5,7H,6H2,1H3,(H,11,12)
InChIKeyFGRWMKMZFBXSAM-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.79
Rot. Bonds4

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

2-(pyridin-3-ylmethylsulfanyl)propanoic acid (PubChem CID 24692190) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(pyridin-3-ylmethylsulfanyl)propanoic acid
PubChem CID24692190
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name2-(pyridin-3-ylmethylsulfanyl)propanoic acid
SMILESCC(SCc1cccnc1)C(=O)O
InChIInChI=1S/C9H11NO2S/c1-7(9(11)12)13-6-8-3-2-4-10-5-8/h2-5,7H,6H2,1H3,(H,11,12)
InChIKeyFGRWMKMZFBXSAM-UHFFFAOYSA-N
XLogP1.79
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

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Related Compounds

2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 2898433
(2S)-2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 958330
2-methyl-4-pyridin-3-ylbutanoic acid
CID 79004008
1-propan-2-ylsulfanyl-3-pyridin-3-ylpropan-2-one
CID 104735960
3-hydroxy-2-[(2-pyridin-3-ylacetyl)amino]butanoic acid
CID 55100610
pyridin-3-yl (3S)-3-benzylsulfanylbutanoate
CID 135044758
2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid
CID 70449179
2-methyl-3-[(2-pyridin-3-ylacetyl)amino]propanoic acid
CID 62674452
4-methyl-2-(2-pyridin-3-ylethyl)pentanoic acid
CID 79425331
3-(benzylsulfanylmethyl)pyridine
CID 3025143
3-hydroxy-2-(pyridin-3-ylmethylcarbamoylamino)butanoic acid
CID 61200194
3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid
CID 22903368

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethylsulfanyl)propanoic acid?
The IUPAC name of 2-(pyridin-3-ylmethylsulfanyl)propanoic acid (CID 24692190) is 2-(pyridin-3-ylmethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(pyridin-3-ylmethylsulfanyl)propanoic acid?
The canonical SMILES for 2-(pyridin-3-ylmethylsulfanyl)propanoic acid is CC(SCc1cccnc1)C(=O)O.
What is the InChIKey of 2-(pyridin-3-ylmethylsulfanyl)propanoic acid?
The InChIKey is FGRWMKMZFBXSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-7(9(11)12)13-6-8-3-2-4-10-5-8/h2-5,7H,6H2,1H3,(H,11,12).
What are the key properties of 2-(pyridin-3-ylmethylsulfanyl)propanoic acid?
2-(pyridin-3-ylmethylsulfanyl)propanoic acid has a molecular weight of 197.26 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 24692190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).