2-[(5-methyl-3-pyridinyl)methylsulfanyl]butanoic acid

C11H15NO2S — CID 102880302

IUPAC2-[(5-methyl-3-pyridinyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1cncc(C)c1)C(=O)O
InChIInChI=1S/C11H15NO2S/c1-3-10(11(13)14)15-7-9-4-8(2)5-12-6-9/h4-6,10H,3,7H2,1-2H3,(H,13,14)
InChIKeyMYTKZVSSSPGUFI-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.49
Rot. Bonds5

About 2-[(5-methyl-3-pyridinyl)methylsulfanyl]butanoic acid

2-[(5-methyl-3-pyridinyl)methylsulfanyl]butanoic acid (PubChem CID 102880302) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-[(5-methyl-3-pyridinyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(5-methyl-3-pyridinyl)methylsulfanyl]butanoic acid
PubChem CID102880302
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name2-[(5-methyl-3-pyridinyl)methylsulfanyl]butanoic acid
SMILESCCC(SCc1cncc(C)c1)C(=O)O
InChIInChI=1S/C11H15NO2S/c1-3-10(11(13)14)15-7-9-4-8(2)5-12-6-9/h4-6,10H,3,7H2,1-2H3,(H,13,14)
InChIKeyMYTKZVSSSPGUFI-UHFFFAOYSA-N
XLogP2.49
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.49
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)methylsulfanyl]butanoic acid?
The IUPAC name of 2-[(5-methyl-3-pyridinyl)methylsulfanyl]butanoic acid (CID 102880302) is 2-[(5-methyl-3-pyridinyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-[(5-methyl-3-pyridinyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-[(5-methyl-3-pyridinyl)methylsulfanyl]butanoic acid is CCC(SCc1cncc(C)c1)C(=O)O.
What is the InChIKey of 2-[(5-methyl-3-pyridinyl)methylsulfanyl]butanoic acid?
The InChIKey is MYTKZVSSSPGUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-3-10(11(13)14)15-7-9-4-8(2)5-12-6-9/h4-6,10H,3,7H2,1-2H3,(H,13,14).
What are the key properties of 2-[(5-methyl-3-pyridinyl)methylsulfanyl]butanoic acid?
2-[(5-methyl-3-pyridinyl)methylsulfanyl]butanoic acid has a molecular weight of 225.31 g/mol, XLogP of 2.49, 5 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)methylsulfanyl]butanoic acid is sourced from PubChem (CID 102880302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).