2-[(1-methylindazol-3-yl)methylsulfinyl]butanoic acid

C13H16N2O3S — CID 105355407

IUPAC2-[(1-methylindazol-3-yl)methylsulfinyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)Cc1nn(C)c2ccccc12
InChIInChI=1S/C13H16N2O3S/c1-3-12(13(16)17)19(18)8-10-9-6-4-5-7-11(9)15(2)14-10/h4-7,12H,3,8H2,1-2H3,(H,16,17)
InChIKeyLNLYZPKCEIMNQL-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.69
Rot. Bonds5

About 2-[(1-methylindazol-3-yl)methylsulfinyl]butanoic acid

2-[(1-methylindazol-3-yl)methylsulfinyl]butanoic acid (PubChem CID 105355407) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[(1-methylindazol-3-yl)methylsulfinyl]butanoic acid.

Molecular Properties

Compound Name2-[(1-methylindazol-3-yl)methylsulfinyl]butanoic acid
PubChem CID105355407
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-[(1-methylindazol-3-yl)methylsulfinyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)Cc1nn(C)c2ccccc12
InChIInChI=1S/C13H16N2O3S/c1-3-12(13(16)17)19(18)8-10-9-6-4-5-7-11(9)15(2)14-10/h4-7,12H,3,8H2,1-2H3,(H,16,17)
InChIKeyLNLYZPKCEIMNQL-UHFFFAOYSA-N
XLogP1.69
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylindazol-3-yl)methylsulfinyl]butanoic acid?
The IUPAC name of 2-[(1-methylindazol-3-yl)methylsulfinyl]butanoic acid (CID 105355407) is 2-[(1-methylindazol-3-yl)methylsulfinyl]butanoic acid.
What is the SMILES notation for 2-[(1-methylindazol-3-yl)methylsulfinyl]butanoic acid?
The canonical SMILES for 2-[(1-methylindazol-3-yl)methylsulfinyl]butanoic acid is CCC(C(=O)O)S(=O)Cc1nn(C)c2ccccc12.
What is the InChIKey of 2-[(1-methylindazol-3-yl)methylsulfinyl]butanoic acid?
The InChIKey is LNLYZPKCEIMNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-3-12(13(16)17)19(18)8-10-9-6-4-5-7-11(9)15(2)14-10/h4-7,12H,3,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(1-methylindazol-3-yl)methylsulfinyl]butanoic acid?
2-[(1-methylindazol-3-yl)methylsulfinyl]butanoic acid has a molecular weight of 280.35 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylindazol-3-yl)methylsulfinyl]butanoic acid is sourced from PubChem (CID 105355407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).