3-sulfinobutanoic acid

C4H8O4S — CID 11971087

IUPAC3-sulfinobutanoic acid
SMILESCC(CC(=O)O)S(=O)O
InChIInChI=1S/C4H8O4S/c1-3(9(7)8)2-4(5)6/h3H,2H2,1H3,(H,5,6)(H,7,8)
InChIKeyUUFYKSUMFIWPEF-UHFFFAOYSA-N
MW152.17 g/mol
LogP0.07
Rot. Bonds3

About 3-sulfinobutanoic acid

3-sulfinobutanoic acid (PubChem CID 11971087) has the molecular formula C4H8O4S and a molecular weight of 152.17 g/mol. Its IUPAC name is 3-sulfinobutanoic acid.

Molecular Properties

Compound Name3-sulfinobutanoic acid
PubChem CID11971087
Molecular FormulaC4H8O4S
Molecular Weight152.17 g/mol
Exact Mass152.01
IUPAC Name3-sulfinobutanoic acid
SMILESCC(CC(=O)O)S(=O)O
InChIInChI=1S/C4H8O4S/c1-3(9(7)8)2-4(5)6/h3H,2H2,1H3,(H,5,6)(H,7,8)
InChIKeyUUFYKSUMFIWPEF-UHFFFAOYSA-N
XLogP0.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 50.07
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-sulfinobutanoic acid?
The IUPAC name of 3-sulfinobutanoic acid (CID 11971087) is 3-sulfinobutanoic acid.
What is the SMILES notation for 3-sulfinobutanoic acid?
The canonical SMILES for 3-sulfinobutanoic acid is CC(CC(=O)O)S(=O)O.
What is the InChIKey of 3-sulfinobutanoic acid?
The InChIKey is UUFYKSUMFIWPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O4S/c1-3(9(7)8)2-4(5)6/h3H,2H2,1H3,(H,5,6)(H,7,8).
What are the key properties of 3-sulfinobutanoic acid?
3-sulfinobutanoic acid has a molecular weight of 152.17 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfinobutanoic acid is sourced from PubChem (CID 11971087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).