3-methylsulfinamoylpropanoic acid

C4H9NO3S — CID 54512545

IUPAC3-methylsulfinamoylpropanoic acid
SMILESCNS(=O)CCC(=O)O
InChIInChI=1S/C4H9NO3S/c1-5-9(8)3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7)
InChIKeyYKDVXTDBRVGERI-UHFFFAOYSA-N
MW151.19 g/mol
LogP-0.66
Rot. Bonds4

About 3-methylsulfinamoylpropanoic acid

3-methylsulfinamoylpropanoic acid (PubChem CID 54512545) has the molecular formula C4H9NO3S and a molecular weight of 151.19 g/mol. Its IUPAC name is 3-methylsulfinamoylpropanoic acid.

Molecular Properties

Compound Name3-methylsulfinamoylpropanoic acid
PubChem CID54512545
Molecular FormulaC4H9NO3S
Molecular Weight151.19 g/mol
Exact Mass151.03
IUPAC Name3-methylsulfinamoylpropanoic acid
SMILESCNS(=O)CCC(=O)O
InChIInChI=1S/C4H9NO3S/c1-5-9(8)3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7)
InChIKeyYKDVXTDBRVGERI-UHFFFAOYSA-N
XLogP-0.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-methylsulfinamoylpropanoic 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 3-methylsulfinamoylpropanoic acid?
The IUPAC name of 3-methylsulfinamoylpropanoic acid (CID 54512545) is 3-methylsulfinamoylpropanoic acid.
What is the SMILES notation for 3-methylsulfinamoylpropanoic acid?
The canonical SMILES for 3-methylsulfinamoylpropanoic acid is CNS(=O)CCC(=O)O.
What is the InChIKey of 3-methylsulfinamoylpropanoic acid?
The InChIKey is YKDVXTDBRVGERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3S/c1-5-9(8)3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7).
What are the key properties of 3-methylsulfinamoylpropanoic acid?
3-methylsulfinamoylpropanoic acid has a molecular weight of 151.19 g/mol, XLogP of -0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinamoylpropanoic acid is sourced from PubChem (CID 54512545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).