2-[(5-methyl-3-pyridinyl)methylsulfinyl]propanoic acid

C10H13NO3S — CID 102878240

IUPAC2-[(5-methyl-3-pyridinyl)methylsulfinyl]propanoic acid
SMILESCc1cncc(CS(=O)C(C)C(=O)O)c1
InChIInChI=1S/C10H13NO3S/c1-7-3-9(5-11-4-7)6-15(14)8(2)10(12)13/h3-5,8H,6H2,1-2H3,(H,12,13)
InChIKeyZKRJIYQJNRGTLB-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.11
Rot. Bonds4

About 2-[(5-methyl-3-pyridinyl)methylsulfinyl]propanoic acid

2-[(5-methyl-3-pyridinyl)methylsulfinyl]propanoic acid (PubChem CID 102878240) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-[(5-methyl-3-pyridinyl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-[(5-methyl-3-pyridinyl)methylsulfinyl]propanoic acid
PubChem CID102878240
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name2-[(5-methyl-3-pyridinyl)methylsulfinyl]propanoic acid
SMILESCc1cncc(CS(=O)C(C)C(=O)O)c1
InChIInChI=1S/C10H13NO3S/c1-7-3-9(5-11-4-7)6-15(14)8(2)10(12)13/h3-5,8H,6H2,1-2H3,(H,12,13)
InChIKeyZKRJIYQJNRGTLB-UHFFFAOYSA-N
XLogP1.11
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(5-methyl-3-pyridinyl)methylsulfinyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-methyl-3-pyridinyl)methylsulfinyl]acetic acid
CID 102878236
2-amino-3-(5-methyl-3-pyridinyl)propanoic acid
CID 55282394
(2R)-2-amino-3-(5-methyl-3-pyridinyl)propanoic acid;dihydrochloride
CID 162344222
2-[(3-methylphenyl)methyl]-3-(5-methyl-3-pyridinyl)propanoic acid
CID 102877599
2-(1,3-thiazol-5-ylmethylsulfinyl)propanoic acid
CID 112643655
(2R)-2-amino-N-[(5-methyl-3-pyridinyl)methyl]propanamide
CID 131176705
(2S)-1-(5-methyl-3-pyridinyl)propan-2-ol
CID 75406793
2-[(5-methyl-3-pyridinyl)methylsulfanyl]butanoic acid
CID 102880302
2-methyl-3-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 79414784
3-[(3-methylphenyl)methylsulfinyl]butan-2-one
CID 64637393
2-[(3-methylphenyl)methylsulfinyl]-1-phenylpropan-1-one
CID 64635692
methyl 2-bromo-3-(5-methyl-3-pyridinyl)propanoate
CID 107586803

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-3-pyridinyl)methylsulfinyl]propanoic acid?
The IUPAC name of 2-[(5-methyl-3-pyridinyl)methylsulfinyl]propanoic acid (CID 102878240) is 2-[(5-methyl-3-pyridinyl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 2-[(5-methyl-3-pyridinyl)methylsulfinyl]propanoic acid?
The canonical SMILES for 2-[(5-methyl-3-pyridinyl)methylsulfinyl]propanoic acid is Cc1cncc(CS(=O)C(C)C(=O)O)c1.
What is the InChIKey of 2-[(5-methyl-3-pyridinyl)methylsulfinyl]propanoic acid?
The InChIKey is ZKRJIYQJNRGTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-7-3-9(5-11-4-7)6-15(14)8(2)10(12)13/h3-5,8H,6H2,1-2H3,(H,12,13).
What are the key properties of 2-[(5-methyl-3-pyridinyl)methylsulfinyl]propanoic acid?
2-[(5-methyl-3-pyridinyl)methylsulfinyl]propanoic acid has a molecular weight of 227.28 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-3-pyridinyl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 102878240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).