but-2-enyl hydrogen sulfite

C4H8O3S — CID 150412730

IUPACbut-2-enyl hydrogen sulfite
SMILESCC=CCOS(=O)O
InChIInChI=1S/C4H8O3S/c1-2-3-4-7-8(5)6/h2-3H,4H2,1H3,(H,5,6)
InChIKeyHGCXAIPWULSKOT-UHFFFAOYSA-N
MW136.17 g/mol
LogP0.72
Rot. Bonds3

About but-2-enyl hydrogen sulfite

but-2-enyl hydrogen sulfite (PubChem CID 150412730) has the molecular formula C4H8O3S and a molecular weight of 136.17 g/mol. Its IUPAC name is but-2-enyl hydrogen sulfite.

Molecular Properties

Compound Namebut-2-enyl hydrogen sulfite
PubChem CID150412730
Molecular FormulaC4H8O3S
Molecular Weight136.17 g/mol
Exact Mass136.02
IUPAC Namebut-2-enyl hydrogen sulfite
SMILESCC=CCOS(=O)O
InChIInChI=1S/C4H8O3S/c1-2-3-4-7-8(5)6/h2-3H,4H2,1H3,(H,5,6)
InChIKeyHGCXAIPWULSKOT-UHFFFAOYSA-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 but-2-enyl hydrogen sulfite?
The IUPAC name of but-2-enyl hydrogen sulfite (CID 150412730) is but-2-enyl hydrogen sulfite.
What is the SMILES notation for but-2-enyl hydrogen sulfite?
The canonical SMILES for but-2-enyl hydrogen sulfite is CC=CCOS(=O)O.
What is the InChIKey of but-2-enyl hydrogen sulfite?
The InChIKey is HGCXAIPWULSKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3S/c1-2-3-4-7-8(5)6/h2-3H,4H2,1H3,(H,5,6).
What are the key properties of but-2-enyl hydrogen sulfite?
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 but-2-enyl hydrogen sulfite is sourced from PubChem (CID 150412730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).