buta-1,3-diene-1-sulfinate

C4H5O2S- — CID 74039967

IUPACbuta-1,3-diene-1-sulfinate
SMILESC=CC=CS(=O)[O-]
InChIInChI=1S/C4H6O2S/c1-2-3-4-7(5)6/h2-4H,1H2,(H,5,6)/p-1
InChIKeyUPMLWWCCZOKOEU-UHFFFAOYSA-M
MW117.15 g/mol
LogP0.57
Rot. Bonds2

About buta-1,3-diene-1-sulfinate

buta-1,3-diene-1-sulfinate (PubChem CID 74039967) has the molecular formula C4H5O2S- and a molecular weight of 117.15 g/mol. Its IUPAC name is buta-1,3-diene-1-sulfinate.

Molecular Properties

Compound Namebuta-1,3-diene-1-sulfinate
PubChem CID74039967
Molecular FormulaC4H5O2S-
Molecular Weight117.15 g/mol
Exact Mass117.00
IUPAC Namebuta-1,3-diene-1-sulfinate
SMILESC=CC=CS(=O)[O-]
InChIInChI=1S/C4H6O2S/c1-2-3-4-7(5)6/h2-4H,1H2,(H,5,6)/p-1
InChIKeyUPMLWWCCZOKOEU-UHFFFAOYSA-M
XLogP0.57
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene-1-sulfinate?
The IUPAC name of buta-1,3-diene-1-sulfinate (CID 74039967) is buta-1,3-diene-1-sulfinate.
What is the SMILES notation for buta-1,3-diene-1-sulfinate?
The canonical SMILES for buta-1,3-diene-1-sulfinate is C=CC=CS(=O)[O-].
What is the InChIKey of buta-1,3-diene-1-sulfinate?
The InChIKey is UPMLWWCCZOKOEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O2S/c1-2-3-4-7(5)6/h2-4H,1H2,(H,5,6)/p-1.
What are the key properties of buta-1,3-diene-1-sulfinate?
buta-1,3-diene-1-sulfinate has a molecular weight of 117.15 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene-1-sulfinate is sourced from PubChem (CID 74039967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).