3-methyl-2-(1,3-thiazol-2-ylmethylsulfinyl)butanoic acid

C9H13NO3S2 — CID 105355817

IUPAC3-methyl-2-(1,3-thiazol-2-ylmethylsulfinyl)butanoic acid
SMILESCC(C)C(C(=O)O)S(=O)Cc1nccs1
InChIInChI=1S/C9H13NO3S2/c1-6(2)8(9(11)12)15(13)5-7-10-3-4-14-7/h3-4,6,8H,5H2,1-2H3,(H,11,12)
InChIKeyWINNZPLKRGCEBE-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.50
Rot. Bonds5

About 3-methyl-2-(1,3-thiazol-2-ylmethylsulfinyl)butanoic acid

3-methyl-2-(1,3-thiazol-2-ylmethylsulfinyl)butanoic acid (PubChem CID 105355817) has the molecular formula C9H13NO3S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-methyl-2-(1,3-thiazol-2-ylmethylsulfinyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(1,3-thiazol-2-ylmethylsulfinyl)butanoic acid
PubChem CID105355817
Molecular FormulaC9H13NO3S2
Molecular Weight247.34 g/mol
Exact Mass247.03
IUPAC Name3-methyl-2-(1,3-thiazol-2-ylmethylsulfinyl)butanoic acid
SMILESCC(C)C(C(=O)O)S(=O)Cc1nccs1
InChIInChI=1S/C9H13NO3S2/c1-6(2)8(9(11)12)15(13)5-7-10-3-4-14-7/h3-4,6,8H,5H2,1-2H3,(H,11,12)
InChIKeyWINNZPLKRGCEBE-UHFFFAOYSA-N
XLogP1.50
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1,3-thiazol-2-ylmethylsulfinyl)butanoic acid?
The IUPAC name of 3-methyl-2-(1,3-thiazol-2-ylmethylsulfinyl)butanoic acid (CID 105355817) is 3-methyl-2-(1,3-thiazol-2-ylmethylsulfinyl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(1,3-thiazol-2-ylmethylsulfinyl)butanoic acid?
The canonical SMILES for 3-methyl-2-(1,3-thiazol-2-ylmethylsulfinyl)butanoic acid is CC(C)C(C(=O)O)S(=O)Cc1nccs1.
What is the InChIKey of 3-methyl-2-(1,3-thiazol-2-ylmethylsulfinyl)butanoic acid?
The InChIKey is WINNZPLKRGCEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S2/c1-6(2)8(9(11)12)15(13)5-7-10-3-4-14-7/h3-4,6,8H,5H2,1-2H3,(H,11,12).
What are the key properties of 3-methyl-2-(1,3-thiazol-2-ylmethylsulfinyl)butanoic acid?
3-methyl-2-(1,3-thiazol-2-ylmethylsulfinyl)butanoic acid has a molecular weight of 247.34 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1,3-thiazol-2-ylmethylsulfinyl)butanoic acid is sourced from PubChem (CID 105355817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).