4-oxobut-2-ene-1-sulfinic acid

C4H6O3S — CID 174294233

IUPAC4-oxobut-2-ene-1-sulfinic acid
SMILESO=CC=CCS(=O)O
InChIInChI=1S/C4H6O3S/c5-3-1-2-4-8(6)7/h1-3H,4H2,(H,6,7)
InChIKeyQGRZGONSIVMSQM-UHFFFAOYSA-N
MW134.16 g/mol
LogP-0.04
Rot. Bonds3

About 4-oxobut-2-ene-1-sulfinic acid

4-oxobut-2-ene-1-sulfinic acid (PubChem CID 174294233) has the molecular formula C4H6O3S and a molecular weight of 134.16 g/mol. Its IUPAC name is 4-oxobut-2-ene-1-sulfinic acid.

Molecular Properties

Compound Name4-oxobut-2-ene-1-sulfinic acid
PubChem CID174294233
Molecular FormulaC4H6O3S
Molecular Weight134.16 g/mol
Exact Mass134.00
IUPAC Name4-oxobut-2-ene-1-sulfinic acid
SMILESO=CC=CCS(=O)O
InChIInChI=1S/C4H6O3S/c5-3-1-2-4-8(6)7/h1-3H,4H2,(H,6,7)
InChIKeyQGRZGONSIVMSQM-UHFFFAOYSA-N
XLogP-0.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.16
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-fluoroprop-2-ene-1-sulfinic acid
CID 91373158
4-methylpent-2-ene-1-sulfinic acid
CID 57111975
4,4,4-trichlorobut-2-ene-1-sulfinic acid
CID 57207954
dec-2-ene-1-sulfinic acid
CID 175496149
(E)-pent-2-enal
CID 5364752
(E)-5-chloropent-2-enal
CID 15636911
(E)-7-hydroxyhept-2-enal
CID 88503133
(E)-pent-2-enedial;urea
CID 118364474
but-2-enedial;copper
CID 174314977
(E)-hex-2-enal
CID 158800846
(2E,13Z,24E)-hexacosa-2,13,24-trienedial
CID 24786697
dimethyl-[(E)-4-oxobut-2-enyl]sulfanium
CID 14000198

Frequently Asked Questions

What is the IUPAC name of 4-oxobut-2-ene-1-sulfinic acid?
The IUPAC name of 4-oxobut-2-ene-1-sulfinic acid (CID 174294233) is 4-oxobut-2-ene-1-sulfinic acid.
What is the SMILES notation for 4-oxobut-2-ene-1-sulfinic acid?
The canonical SMILES for 4-oxobut-2-ene-1-sulfinic acid is O=CC=CCS(=O)O.
What is the InChIKey of 4-oxobut-2-ene-1-sulfinic acid?
The InChIKey is QGRZGONSIVMSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3S/c5-3-1-2-4-8(6)7/h1-3H,4H2,(H,6,7).
What are the key properties of 4-oxobut-2-ene-1-sulfinic acid?
4-oxobut-2-ene-1-sulfinic acid has a molecular weight of 134.16 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxobut-2-ene-1-sulfinic acid is sourced from PubChem (CID 174294233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).