methyl prop-2-ene-1-sulfinate

C4H8O2S — CID 57495780

IUPACmethyl prop-2-ene-1-sulfinate
SMILESC=CCS(=O)OC
InChIInChI=1S/C4H8O2S/c1-3-4-7(5)6-2/h3H,1,4H2,2H3
InChIKeyQXGZTTYJOQFNOW-UHFFFAOYSA-N
MW120.17 g/mol
LogP0.48
Rot. Bonds3

About methyl prop-2-ene-1-sulfinate

methyl prop-2-ene-1-sulfinate (PubChem CID 57495780) has the molecular formula C4H8O2S and a molecular weight of 120.17 g/mol. Its IUPAC name is methyl prop-2-ene-1-sulfinate.

Molecular Properties

Compound Namemethyl prop-2-ene-1-sulfinate
PubChem CID57495780
Molecular FormulaC4H8O2S
Molecular Weight120.17 g/mol
Exact Mass120.02
IUPAC Namemethyl prop-2-ene-1-sulfinate
SMILESC=CCS(=O)OC
InChIInChI=1S/C4H8O2S/c1-3-4-7(5)6-2/h3H,1,4H2,2H3
InChIKeyQXGZTTYJOQFNOW-UHFFFAOYSA-N
XLogP0.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.17
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ene-1-sulfinate?
The IUPAC name of methyl prop-2-ene-1-sulfinate (CID 57495780) is methyl prop-2-ene-1-sulfinate.
What is the SMILES notation for methyl prop-2-ene-1-sulfinate?
The canonical SMILES for methyl prop-2-ene-1-sulfinate is C=CCS(=O)OC.
What is the InChIKey of methyl prop-2-ene-1-sulfinate?
The InChIKey is QXGZTTYJOQFNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S/c1-3-4-7(5)6-2/h3H,1,4H2,2H3.
What are the key properties of methyl prop-2-ene-1-sulfinate?
methyl prop-2-ene-1-sulfinate has a molecular weight of 120.17 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl prop-2-ene-1-sulfinate is sourced from PubChem (CID 57495780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).