but-3-ene-2,2-disulfinic acid

C4H8O4S2 — CID 175445548

IUPACbut-3-ene-2,2-disulfinic acid
SMILESC=CC(C)(S(=O)O)S(=O)O
InChIInChI=1S/C4H8O4S2/c1-3-4(2,9(5)6)10(7)8/h3H,1H2,2H3,(H,5,6)(H,7,8)
InChIKeyDSPBAAMDTOCUIA-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.33
Rot. Bonds3

About but-3-ene-2,2-disulfinic acid

but-3-ene-2,2-disulfinic acid (PubChem CID 175445548) has the molecular formula C4H8O4S2 and a molecular weight of 184.24 g/mol. Its IUPAC name is but-3-ene-2,2-disulfinic acid.

Molecular Properties

Compound Namebut-3-ene-2,2-disulfinic acid
PubChem CID175445548
Molecular FormulaC4H8O4S2
Molecular Weight184.24 g/mol
Exact Mass183.99
IUPAC Namebut-3-ene-2,2-disulfinic acid
SMILESC=CC(C)(S(=O)O)S(=O)O
InChIInChI=1S/C4H8O4S2/c1-3-4(2,9(5)6)10(7)8/h3H,1H2,2H3,(H,5,6)(H,7,8)
InChIKeyDSPBAAMDTOCUIA-UHFFFAOYSA-N
XLogP0.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,5,5-tetramethylhepta-1,6-dien-4-one
CID 14528511
1,1,1,3,3,3-hexafluoro-2-methylpropane-2-sulfinic acid
CID 166882534
2-ethenyl-2-methylbut-3-enoic acid
CID 54134435
ethene;ethenyl hydrogen sulfite
CID 87173338
3-methyl-3-(sulfinatoamino)but-1-ene
CID 175175709
3,3-dimethylbut-1-ene;bis(2-methylprop-1-ene)
CID 174260323
3,3-dimethylbut-1-ene;2,2-dimethylpropane
CID 162278792
ethene;bis(2,2,5,5-tetramethylhex-3-ene)
CID 162279391
(E)-2-hydroxy-5-methoxy-5-oxopent-3-ene-2-sulfinic acid
CID 87186287
(2S)-2-hydroxy-2-methylbut-3-enoic acid
CID 11205735
lithium;N-tert-butylprop-2-enamide;hydride;hydrogen sulfite
CID 175485708
1,1,2,2,3-pentafluoro-3-sulfamoylpent-4-ene-1-sulfinic acid
CID 155480913

Frequently Asked Questions

What is the IUPAC name of but-3-ene-2,2-disulfinic acid?
The IUPAC name of but-3-ene-2,2-disulfinic acid (CID 175445548) is but-3-ene-2,2-disulfinic acid.
What is the SMILES notation for but-3-ene-2,2-disulfinic acid?
The canonical SMILES for but-3-ene-2,2-disulfinic acid is C=CC(C)(S(=O)O)S(=O)O.
What is the InChIKey of but-3-ene-2,2-disulfinic acid?
The InChIKey is DSPBAAMDTOCUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O4S2/c1-3-4(2,9(5)6)10(7)8/h3H,1H2,2H3,(H,5,6)(H,7,8).
What are the key properties of but-3-ene-2,2-disulfinic acid?
but-3-ene-2,2-disulfinic acid has a molecular weight of 184.24 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ene-2,2-disulfinic acid is sourced from PubChem (CID 175445548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).