3-sulfinopropanoic acid

C3H6O4S — CID 3016737

IUPAC3-sulfinopropanoic acid
SMILESO=C(O)CCS(=O)O
InChIInChI=1S/C3H6O4S/c4-3(5)1-2-8(6)7/h1-2H2,(H,4,5)(H,6,7)
InChIKeyGBHSTQUVJWQJOK-UHFFFAOYSA-N
MW138.14 g/mol
LogP-0.32
Rot. Bonds3

About 3-sulfinopropanoic acid

3-sulfinopropanoic acid (PubChem CID 3016737) has the molecular formula C3H6O4S and a molecular weight of 138.14 g/mol. Its IUPAC name is 3-sulfinopropanoic acid.

Molecular Properties

Compound Name3-sulfinopropanoic acid
PubChem CID3016737
Molecular FormulaC3H6O4S
Molecular Weight138.14 g/mol
Exact Mass138.00
IUPAC Name3-sulfinopropanoic acid
SMILESO=C(O)CCS(=O)O
InChIInChI=1S/C3H6O4S/c4-3(5)1-2-8(6)7/h1-2H2,(H,4,5)(H,6,7)
InChIKeyGBHSTQUVJWQJOK-UHFFFAOYSA-N
XLogP-0.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.14
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfinopropanoic acid?
The IUPAC name of 3-sulfinopropanoic acid (CID 3016737) is 3-sulfinopropanoic acid.
What is the SMILES notation for 3-sulfinopropanoic acid?
The canonical SMILES for 3-sulfinopropanoic acid is O=C(O)CCS(=O)O.
What is the InChIKey of 3-sulfinopropanoic acid?
The InChIKey is GBHSTQUVJWQJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O4S/c4-3(5)1-2-8(6)7/h1-2H2,(H,4,5)(H,6,7).
What are the key properties of 3-sulfinopropanoic acid?
3-sulfinopropanoic acid has a molecular weight of 138.14 g/mol, XLogP of -0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfinopropanoic acid is sourced from PubChem (CID 3016737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).