3-sulfinylpropanoic acid

C3H4O3S — CID 54217259

IUPAC3-sulfinylpropanoic acid
SMILESO=S=CCC(=O)O
InChIInChI=1S/C3H4O3S/c4-3(5)1-2-7-6/h2H,1H2,(H,4,5)
InChIKeyQABURHLTXHKQJQ-UHFFFAOYSA-N
MW120.13 g/mol
LogP-0.52
Rot. Bonds2

About 3-sulfinylpropanoic acid

3-sulfinylpropanoic acid (PubChem CID 54217259) has the molecular formula C3H4O3S and a molecular weight of 120.13 g/mol. Its IUPAC name is 3-sulfinylpropanoic acid.

Molecular Properties

Compound Name3-sulfinylpropanoic acid
PubChem CID54217259
Molecular FormulaC3H4O3S
Molecular Weight120.13 g/mol
Exact Mass119.99
IUPAC Name3-sulfinylpropanoic acid
SMILESO=S=CCC(=O)O
InChIInChI=1S/C3H4O3S/c4-3(5)1-2-7-6/h2H,1H2,(H,4,5)
InChIKeyQABURHLTXHKQJQ-UHFFFAOYSA-N
XLogP-0.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.13
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfinylpropanoic acid?
The IUPAC name of 3-sulfinylpropanoic acid (CID 54217259) is 3-sulfinylpropanoic acid.
What is the SMILES notation for 3-sulfinylpropanoic acid?
The canonical SMILES for 3-sulfinylpropanoic acid is O=S=CCC(=O)O.
What is the InChIKey of 3-sulfinylpropanoic acid?
The InChIKey is QABURHLTXHKQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O3S/c4-3(5)1-2-7-6/h2H,1H2,(H,4,5).
What are the key properties of 3-sulfinylpropanoic acid?
3-sulfinylpropanoic acid has a molecular weight of 120.13 g/mol, XLogP of -0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfinylpropanoic acid is sourced from PubChem (CID 54217259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).