3-methylsulfanyl-2-pyridin-4-ylpropanoic acid

C9H11NO2S — CID 117246613

IUPAC3-methylsulfanyl-2-pyridin-4-ylpropanoic acid
SMILESCSCC(C(=O)O)c1ccncc1
InChIInChI=1S/C9H11NO2S/c1-13-6-8(9(11)12)7-2-4-10-5-3-7/h2-5,8H,6H2,1H3,(H,11,12)
InChIKeyHGURMVQUTXRTCG-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.61
Rot. Bonds4

About 3-methylsulfanyl-2-pyridin-4-ylpropanoic acid

3-methylsulfanyl-2-pyridin-4-ylpropanoic acid (PubChem CID 117246613) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 3-methylsulfanyl-2-pyridin-4-ylpropanoic acid.

Molecular Properties

Compound Name3-methylsulfanyl-2-pyridin-4-ylpropanoic acid
PubChem CID117246613
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name3-methylsulfanyl-2-pyridin-4-ylpropanoic acid
SMILESCSCC(C(=O)O)c1ccncc1
InChIInChI=1S/C9H11NO2S/c1-13-6-8(9(11)12)7-2-4-10-5-3-7/h2-5,8H,6H2,1H3,(H,11,12)
InChIKeyHGURMVQUTXRTCG-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methylsulfonyl-2-pyridin-4-ylpropanoic acid
CID 117246574
5-(ethylamino)-5-oxo-2-pyridin-4-ylpentanoic acid
CID 112515614
4-oxo-4-(propylamino)-2-pyridin-4-ylbutanoic acid
CID 112515602
3-(4-chlorophenyl)-2-pyridin-4-ylpropanoic acid
CID 113428295
2-pyridin-4-ylbutanamide
CID 67405148
pyrene;2-pyridin-4-ylhexanoic acid
CID 175281888
2-pyridin-4-yl-2-sulfanylacetic acid
CID 19758802
(2S)-2-(4-aminophenyl)-3-pyridin-4-ylpropanoic acid
CID 39346452
5,5-dimethyl-3-pyridin-4-ylhexan-2-one
CID 102483354
(2R)-2-(dimethylamino)-2-pyridin-4-ylacetic acid
CID 66718288
3-(3-fluorophenyl)-2-pyridin-4-ylpropanoic acid
CID 104572700
2-(2-fluorophenyl)-3-methylsulfanylpropanoic acid
CID 117244463

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-2-pyridin-4-ylpropanoic acid?
The IUPAC name of 3-methylsulfanyl-2-pyridin-4-ylpropanoic acid (CID 117246613) is 3-methylsulfanyl-2-pyridin-4-ylpropanoic acid.
What is the SMILES notation for 3-methylsulfanyl-2-pyridin-4-ylpropanoic acid?
The canonical SMILES for 3-methylsulfanyl-2-pyridin-4-ylpropanoic acid is CSCC(C(=O)O)c1ccncc1.
What is the InChIKey of 3-methylsulfanyl-2-pyridin-4-ylpropanoic acid?
The InChIKey is HGURMVQUTXRTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-13-6-8(9(11)12)7-2-4-10-5-3-7/h2-5,8H,6H2,1H3,(H,11,12).
What are the key properties of 3-methylsulfanyl-2-pyridin-4-ylpropanoic acid?
3-methylsulfanyl-2-pyridin-4-ylpropanoic acid has a molecular weight of 197.26 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-2-pyridin-4-ylpropanoic acid is sourced from PubChem (CID 117246613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).