methyl prop-2-enyl sulfite

C4H8O3S — CID 22451027

IUPACmethyl prop-2-enyl sulfite
SMILESC=CCOS(=O)OC
InChIInChI=1S/C4H8O3S/c1-3-4-7-8(5)6-2/h3H,1,4H2,2H3
InChIKeyFIIGWEDVLMXRDD-UHFFFAOYSA-N
MW136.17 g/mol
LogP0.41
Rot. Bonds4

About methyl prop-2-enyl sulfite

methyl prop-2-enyl sulfite (PubChem CID 22451027) has the molecular formula C4H8O3S and a molecular weight of 136.17 g/mol. Its IUPAC name is methyl prop-2-enyl sulfite.

Molecular Properties

Compound Namemethyl prop-2-enyl sulfite
PubChem CID22451027
Molecular FormulaC4H8O3S
Molecular Weight136.17 g/mol
Exact Mass136.02
IUPAC Namemethyl prop-2-enyl sulfite
SMILESC=CCOS(=O)OC
InChIInChI=1S/C4H8O3S/c1-3-4-7-8(5)6-2/h3H,1,4H2,2H3
InChIKeyFIIGWEDVLMXRDD-UHFFFAOYSA-N
XLogP0.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.17
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl prop-2-enyl sulfite?
The IUPAC name of methyl prop-2-enyl sulfite (CID 22451027) is methyl prop-2-enyl sulfite.
What is the SMILES notation for methyl prop-2-enyl sulfite?
The canonical SMILES for methyl prop-2-enyl sulfite is C=CCOS(=O)OC.
What is the InChIKey of methyl prop-2-enyl sulfite?
The InChIKey is FIIGWEDVLMXRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3S/c1-3-4-7-8(5)6-2/h3H,1,4H2,2H3.
What are the key properties of methyl prop-2-enyl sulfite?
methyl prop-2-enyl sulfite has a molecular weight of 136.17 g/mol, XLogP of 0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl prop-2-enyl sulfite is sourced from PubChem (CID 22451027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).