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

C9H11NO3S — CID 102878236

IUPAC2-[(5-methyl-3-pyridinyl)methylsulfinyl]acetic acid
SMILESCc1cncc(CS(=O)CC(=O)O)c1
InChIInChI=1S/C9H11NO3S/c1-7-2-8(4-10-3-7)5-14(13)6-9(11)12/h2-4H,5-6H2,1H3,(H,11,12)
InChIKeyXTLXQLLGUULJHG-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.72
Rot. Bonds4

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

2-[(5-methyl-3-pyridinyl)methylsulfinyl]acetic acid (PubChem CID 102878236) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-[(5-methyl-3-pyridinyl)methylsulfinyl]acetic acid.

Molecular Properties

Compound Name2-[(5-methyl-3-pyridinyl)methylsulfinyl]acetic acid
PubChem CID102878236
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name2-[(5-methyl-3-pyridinyl)methylsulfinyl]acetic acid
SMILESCc1cncc(CS(=O)CC(=O)O)c1
InChIInChI=1S/C9H11NO3S/c1-7-2-8(4-10-3-7)5-14(13)6-9(11)12/h2-4H,5-6H2,1H3,(H,11,12)
InChIKeyXTLXQLLGUULJHG-UHFFFAOYSA-N
XLogP0.72
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-3-pyridinyl)methylsulfinyl]acetic acid?
The IUPAC name of 2-[(5-methyl-3-pyridinyl)methylsulfinyl]acetic acid (CID 102878236) is 2-[(5-methyl-3-pyridinyl)methylsulfinyl]acetic acid.
What is the SMILES notation for 2-[(5-methyl-3-pyridinyl)methylsulfinyl]acetic acid?
The canonical SMILES for 2-[(5-methyl-3-pyridinyl)methylsulfinyl]acetic acid is Cc1cncc(CS(=O)CC(=O)O)c1.
What is the InChIKey of 2-[(5-methyl-3-pyridinyl)methylsulfinyl]acetic acid?
The InChIKey is XTLXQLLGUULJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-7-2-8(4-10-3-7)5-14(13)6-9(11)12/h2-4H,5-6H2,1H3,(H,11,12).
What are the key properties of 2-[(5-methyl-3-pyridinyl)methylsulfinyl]acetic acid?
2-[(5-methyl-3-pyridinyl)methylsulfinyl]acetic acid has a molecular weight of 213.26 g/mol, XLogP of 0.72, 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]acetic acid is sourced from PubChem (CID 102878236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).