[(E)-but-2-enyl] hydrogen sulfite

C4H8O3S — CID 87156182

IUPAC[(E)-but-2-enyl] hydrogen sulfite
SMILESC/C=C/COS(=O)O
InChIInChI=1S/C4H8O3S/c1-2-3-4-7-8(5)6/h2-3H,4H2,1H3,(H,5,6)/b3-2+
InChIKeyHGCXAIPWULSKOT-NSCUHMNNSA-N
MW136.17 g/mol
LogP0.72
Rot. Bonds3

About [(E)-but-2-enyl] hydrogen sulfite

[(E)-but-2-enyl] hydrogen sulfite (PubChem CID 87156182) has the molecular formula C4H8O3S and a molecular weight of 136.17 g/mol. Its IUPAC name is [(E)-but-2-enyl] hydrogen sulfite.

Molecular Properties

Compound Name[(E)-but-2-enyl] hydrogen sulfite
PubChem CID87156182
Molecular FormulaC4H8O3S
Molecular Weight136.17 g/mol
Exact Mass136.02
IUPAC Name[(E)-but-2-enyl] hydrogen sulfite
SMILESC/C=C/COS(=O)O
InChIInChI=1S/C4H8O3S/c1-2-3-4-7-8(5)6/h2-3H,4H2,1H3,(H,5,6)/b3-2+
InChIKeyHGCXAIPWULSKOT-NSCUHMNNSA-N
XLogP0.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.17
LogP ≤ 50.72
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] hydrogen sulfite?
The IUPAC name of [(E)-but-2-enyl] hydrogen sulfite (CID 87156182) is [(E)-but-2-enyl] hydrogen sulfite.
What is the SMILES notation for [(E)-but-2-enyl] hydrogen sulfite?
The canonical SMILES for [(E)-but-2-enyl] hydrogen sulfite is C/C=C/COS(=O)O.
What is the InChIKey of [(E)-but-2-enyl] hydrogen sulfite?
The InChIKey is HGCXAIPWULSKOT-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H8O3S/c1-2-3-4-7-8(5)6/h2-3H,4H2,1H3,(H,5,6)/b3-2+.
What are the key properties of [(E)-but-2-enyl] hydrogen sulfite?
[(E)-but-2-enyl] hydrogen sulfite has a molecular weight of 136.17 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] hydrogen sulfite is sourced from PubChem (CID 87156182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).