methyl propane-1-sulfinate

C4H10O2S — CID 536502

IUPACmethyl propane-1-sulfinate
SMILESCCCS(=O)OC
InChIInChI=1S/C4H10O2S/c1-3-4-7(5)6-2/h3-4H2,1-2H3
InChIKeyCMLBKHWHZQICER-UHFFFAOYSA-N
MW122.19 g/mol
LogP0.71
Rot. Bonds3

About methyl propane-1-sulfinate

methyl propane-1-sulfinate (PubChem CID 536502) has the molecular formula C4H10O2S and a molecular weight of 122.19 g/mol. Its IUPAC name is methyl propane-1-sulfinate.

Molecular Properties

Compound Namemethyl propane-1-sulfinate
PubChem CID536502
Molecular FormulaC4H10O2S
Molecular Weight122.19 g/mol
Exact Mass122.04
IUPAC Namemethyl propane-1-sulfinate
SMILESCCCS(=O)OC
InChIInChI=1S/C4H10O2S/c1-3-4-7(5)6-2/h3-4H2,1-2H3
InChIKeyCMLBKHWHZQICER-UHFFFAOYSA-N
XLogP0.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.19
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl propane-1-sulfinate?
The IUPAC name of methyl propane-1-sulfinate (CID 536502) is methyl propane-1-sulfinate.
What is the SMILES notation for methyl propane-1-sulfinate?
The canonical SMILES for methyl propane-1-sulfinate is CCCS(=O)OC.
What is the InChIKey of methyl propane-1-sulfinate?
The InChIKey is CMLBKHWHZQICER-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2S/c1-3-4-7(5)6-2/h3-4H2,1-2H3.
What are the key properties of methyl propane-1-sulfinate?
methyl propane-1-sulfinate has a molecular weight of 122.19 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl propane-1-sulfinate is sourced from PubChem (CID 536502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).