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

C4H7O3S- — CID 118684401

IUPAC[(E)-but-2-enyl] 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)/p-1/b3-2+
InChIKeyHGCXAIPWULSKOT-NSCUHMNNSA-M
MW135.16 g/mol
LogP0.37
Rot. Bonds3

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

[(E)-but-2-enyl] sulfite (PubChem CID 118684401) has the molecular formula C4H7O3S- and a molecular weight of 135.16 g/mol. Its IUPAC name is [(E)-but-2-enyl] sulfite.

Molecular Properties

Compound Name[(E)-but-2-enyl] sulfite
PubChem CID118684401
Molecular FormulaC4H7O3S-
Molecular Weight135.16 g/mol
Exact Mass135.01
IUPAC Name[(E)-but-2-enyl] 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)/p-1/b3-2+
InChIKeyHGCXAIPWULSKOT-NSCUHMNNSA-M
XLogP0.37
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.16
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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] sulfite?
The IUPAC name of [(E)-but-2-enyl] sulfite (CID 118684401) is [(E)-but-2-enyl] sulfite.
What is the SMILES notation for [(E)-but-2-enyl] sulfite?
The canonical SMILES for [(E)-but-2-enyl] sulfite is C/C=C/COS(=O)[O-].
What is the InChIKey of [(E)-but-2-enyl] sulfite?
The InChIKey is HGCXAIPWULSKOT-NSCUHMNNSA-M. The full InChI is InChI=1S/C4H8O3S/c1-2-3-4-7-8(5)6/h2-3H,4H2,1H3,(H,5,6)/p-1/b3-2+.
What are the key properties of [(E)-but-2-enyl] sulfite?
[(E)-but-2-enyl] sulfite has a molecular weight of 135.16 g/mol, XLogP of 0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] sulfite is sourced from PubChem (CID 118684401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).