but-3-ene-2-sulfinic acid

C4H8O2S — CID 21202960

IUPACbut-3-ene-2-sulfinic acid
SMILESC=CC(C)S(=O)O
InChIInChI=1S/C4H8O2S/c1-3-4(2)7(5)6/h3-4H,1H2,2H3,(H,5,6)
InChIKeyFGWNHHFXVNBHQJ-UHFFFAOYSA-N
MW120.17 g/mol
LogP0.78
Rot. Bonds2

About but-3-ene-2-sulfinic acid

but-3-ene-2-sulfinic acid (PubChem CID 21202960) has the molecular formula C4H8O2S and a molecular weight of 120.17 g/mol. Its IUPAC name is but-3-ene-2-sulfinic acid.

Molecular Properties

Compound Namebut-3-ene-2-sulfinic acid
PubChem CID21202960
Molecular FormulaC4H8O2S
Molecular Weight120.17 g/mol
Exact Mass120.02
IUPAC Namebut-3-ene-2-sulfinic acid
SMILESC=CC(C)S(=O)O
InChIInChI=1S/C4H8O2S/c1-3-4(2)7(5)6/h3-4H,1H2,2H3,(H,5,6)
InChIKeyFGWNHHFXVNBHQJ-UHFFFAOYSA-N
XLogP0.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.17
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-ene-2-sulfinic acid?
The IUPAC name of but-3-ene-2-sulfinic acid (CID 21202960) is but-3-ene-2-sulfinic acid.
What is the SMILES notation for but-3-ene-2-sulfinic acid?
The canonical SMILES for but-3-ene-2-sulfinic acid is C=CC(C)S(=O)O.
What is the InChIKey of but-3-ene-2-sulfinic acid?
The InChIKey is FGWNHHFXVNBHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S/c1-3-4(2)7(5)6/h3-4H,1H2,2H3,(H,5,6).
What are the key properties of but-3-ene-2-sulfinic acid?
but-3-ene-2-sulfinic acid has a molecular weight of 120.17 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ene-2-sulfinic acid is sourced from PubChem (CID 21202960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).