2-methyl-3-propylsulfinylpropanoic acid

C7H14O3S — CID 61304546

IUPAC2-methyl-3-propylsulfinylpropanoic acid
SMILESCCCS(=O)CC(C)C(=O)O
InChIInChI=1S/C7H14O3S/c1-3-4-11(10)5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyWHPUNZNRBACFBI-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.87
Rot. Bonds5

About 2-methyl-3-propylsulfinylpropanoic acid

2-methyl-3-propylsulfinylpropanoic acid (PubChem CID 61304546) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 2-methyl-3-propylsulfinylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-propylsulfinylpropanoic acid
PubChem CID61304546
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name2-methyl-3-propylsulfinylpropanoic acid
SMILESCCCS(=O)CC(C)C(=O)O
InChIInChI=1S/C7H14O3S/c1-3-4-11(10)5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyWHPUNZNRBACFBI-UHFFFAOYSA-N
XLogP0.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-methyl-3-propylsulfinylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-propylsulfinylpropanoic acid?
The IUPAC name of 2-methyl-3-propylsulfinylpropanoic acid (CID 61304546) is 2-methyl-3-propylsulfinylpropanoic acid.
What is the SMILES notation for 2-methyl-3-propylsulfinylpropanoic acid?
The canonical SMILES for 2-methyl-3-propylsulfinylpropanoic acid is CCCS(=O)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-propylsulfinylpropanoic acid?
The InChIKey is WHPUNZNRBACFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-3-4-11(10)5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9).
What are the key properties of 2-methyl-3-propylsulfinylpropanoic acid?
2-methyl-3-propylsulfinylpropanoic acid has a molecular weight of 178.25 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-propylsulfinylpropanoic acid is sourced from PubChem (CID 61304546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).