3-methylsulfinylpropanoic acid

C4H8O3S — CID 13155031

IUPAC3-methylsulfinylpropanoic acid
SMILESCS(=O)CCC(=O)O
InChIInChI=1S/C4H8O3S/c1-8(7)3-2-4(5)6/h2-3H2,1H3,(H,5,6)
InChIKeyOLSJFOQLAOTISH-UHFFFAOYSA-N
MW136.17 g/mol
LogP-0.16
Rot. Bonds3

About 3-methylsulfinylpropanoic acid

3-methylsulfinylpropanoic acid (PubChem CID 13155031) has the molecular formula C4H8O3S and a molecular weight of 136.17 g/mol. Its IUPAC name is 3-methylsulfinylpropanoic acid.

Molecular Properties

Compound Name3-methylsulfinylpropanoic acid
PubChem CID13155031
Molecular FormulaC4H8O3S
Molecular Weight136.17 g/mol
Exact Mass136.02
IUPAC Name3-methylsulfinylpropanoic acid
SMILESCS(=O)CCC(=O)O
InChIInChI=1S/C4H8O3S/c1-8(7)3-2-4(5)6/h2-3H2,1H3,(H,5,6)
InChIKeyOLSJFOQLAOTISH-UHFFFAOYSA-N
XLogP-0.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.17
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfinylpropanoic acid?
The IUPAC name of 3-methylsulfinylpropanoic acid (CID 13155031) is 3-methylsulfinylpropanoic acid.
What is the SMILES notation for 3-methylsulfinylpropanoic acid?
The canonical SMILES for 3-methylsulfinylpropanoic acid is CS(=O)CCC(=O)O.
What is the InChIKey of 3-methylsulfinylpropanoic acid?
The InChIKey is OLSJFOQLAOTISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3S/c1-8(7)3-2-4(5)6/h2-3H2,1H3,(H,5,6).
What are the key properties of 3-methylsulfinylpropanoic acid?
3-methylsulfinylpropanoic acid has a molecular weight of 136.17 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinylpropanoic acid is sourced from PubChem (CID 13155031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).