2-sulfinobutanoic acid

C4H8O4S — CID 21427671

IUPAC2-sulfinobutanoic acid
SMILESCCC(C(=O)O)S(=O)O
InChIInChI=1S/C4H8O4S/c1-2-3(4(5)6)9(7)8/h3H,2H2,1H3,(H,5,6)(H,7,8)
InChIKeyFOCXAIVHCXPMCC-UHFFFAOYSA-N
MW152.17 g/mol
LogP0.07
Rot. Bonds3

About 2-sulfinobutanoic acid

2-sulfinobutanoic acid (PubChem CID 21427671) has the molecular formula C4H8O4S and a molecular weight of 152.17 g/mol. Its IUPAC name is 2-sulfinobutanoic acid.

Molecular Properties

Compound Name2-sulfinobutanoic acid
PubChem CID21427671
Molecular FormulaC4H8O4S
Molecular Weight152.17 g/mol
Exact Mass152.01
IUPAC Name2-sulfinobutanoic acid
SMILESCCC(C(=O)O)S(=O)O
InChIInChI=1S/C4H8O4S/c1-2-3(4(5)6)9(7)8/h3H,2H2,1H3,(H,5,6)(H,7,8)
InChIKeyFOCXAIVHCXPMCC-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 2-sulfinobutanoic acid?
The IUPAC name of 2-sulfinobutanoic acid (CID 21427671) is 2-sulfinobutanoic acid.
What is the SMILES notation for 2-sulfinobutanoic acid?
The canonical SMILES for 2-sulfinobutanoic acid is CCC(C(=O)O)S(=O)O.
What is the InChIKey of 2-sulfinobutanoic acid?
The InChIKey is FOCXAIVHCXPMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O4S/c1-2-3(4(5)6)9(7)8/h3H,2H2,1H3,(H,5,6)(H,7,8).
What are the key properties of 2-sulfinobutanoic acid?
2-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 2-sulfinobutanoic acid is sourced from PubChem (CID 21427671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).