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

C10H13NO3S — CID 112651143

IUPAC3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
SMILESCc1cccnc1CS(=O)CCC(=O)O
InChIInChI=1S/C10H13NO3S/c1-8-3-2-5-11-9(8)7-15(14)6-4-10(12)13/h2-3,5H,4,6-7H2,1H3,(H,12,13)
InChIKeyCQNPUPLCEZXKQU-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.11
Rot. Bonds5

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

3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid (PubChem CID 112651143) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
PubChem CID112651143
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
SMILESCc1cccnc1CS(=O)CCC(=O)O
InChIInChI=1S/C10H13NO3S/c1-8-3-2-5-11-9(8)7-15(14)6-4-10(12)13/h2-3,5H,4,6-7H2,1H3,(H,12,13)
InChIKeyCQNPUPLCEZXKQU-UHFFFAOYSA-N
XLogP1.11
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

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Related Compounds

2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
CID 112651149
2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
CID 107768693
3-(quinolin-8-ylmethylsulfinyl)propanoic acid
CID 60983236
3-(3-methyl-2-pyridinyl)propanamide
CID 20592751
4-[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]butanoic acid
CID 122016399
3-[methyl-[2-(3-methyl-2-pyridinyl)acetyl]amino]propanoic acid
CID 107147133
2-(azetidin-3-ylmethylsulfinylmethyl)-3-methylpyridine
CID 112651648
4-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanoic acid
CID 107147074
3-[N-[(3-methyl-2-pyridinyl)methyl]anilino]propanoic acid
CID 115982199
4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid
CID 55205773
2-[(3-methyl-2-pyridinyl)methylsulfonyl]acetic acid
CID 112650397
4-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline
CID 112651202

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid?
The IUPAC name of 3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid (CID 112651143) is 3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid?
The canonical SMILES for 3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid is Cc1cccnc1CS(=O)CCC(=O)O.
What is the InChIKey of 3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid?
The InChIKey is CQNPUPLCEZXKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-8-3-2-5-11-9(8)7-15(14)6-4-10(12)13/h2-3,5H,4,6-7H2,1H3,(H,12,13).
What are the key properties of 3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid?
3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid has a molecular weight of 227.28 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 112651143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).