3-methyl-4-oxo-4-propoxybutane-1-sulfinate

C8H15O4S- — CID 90689418

IUPAC3-methyl-4-oxo-4-propoxybutane-1-sulfinate
SMILESCCCOC(=O)C(C)CCS(=O)[O-]
InChIInChI=1S/C8H16O4S/c1-3-5-12-8(9)7(2)4-6-13(10)11/h7H,3-6H2,1-2H3,(H,10,11)/p-1
InChIKeyOXIJRTQCSVYJDQ-UHFFFAOYSA-M
MW207.27 g/mol
LogP0.84
Rot. Bonds6

About 3-methyl-4-oxo-4-propoxybutane-1-sulfinate

3-methyl-4-oxo-4-propoxybutane-1-sulfinate (PubChem CID 90689418) has the molecular formula C8H15O4S- and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-methyl-4-oxo-4-propoxybutane-1-sulfinate.

Molecular Properties

Compound Name3-methyl-4-oxo-4-propoxybutane-1-sulfinate
PubChem CID90689418
Molecular FormulaC8H15O4S-
Molecular Weight207.27 g/mol
Exact Mass207.07
IUPAC Name3-methyl-4-oxo-4-propoxybutane-1-sulfinate
SMILESCCCOC(=O)C(C)CCS(=O)[O-]
InChIInChI=1S/C8H16O4S/c1-3-5-12-8(9)7(2)4-6-13(10)11/h7H,3-6H2,1-2H3,(H,10,11)/p-1
InChIKeyOXIJRTQCSVYJDQ-UHFFFAOYSA-M
XLogP0.84
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-4-propoxybutane-1-sulfinate?
The IUPAC name of 3-methyl-4-oxo-4-propoxybutane-1-sulfinate (CID 90689418) is 3-methyl-4-oxo-4-propoxybutane-1-sulfinate.
What is the SMILES notation for 3-methyl-4-oxo-4-propoxybutane-1-sulfinate?
The canonical SMILES for 3-methyl-4-oxo-4-propoxybutane-1-sulfinate is CCCOC(=O)C(C)CCS(=O)[O-].
What is the InChIKey of 3-methyl-4-oxo-4-propoxybutane-1-sulfinate?
The InChIKey is OXIJRTQCSVYJDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O4S/c1-3-5-12-8(9)7(2)4-6-13(10)11/h7H,3-6H2,1-2H3,(H,10,11)/p-1.
What are the key properties of 3-methyl-4-oxo-4-propoxybutane-1-sulfinate?
3-methyl-4-oxo-4-propoxybutane-1-sulfinate has a molecular weight of 207.27 g/mol, XLogP of 0.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-4-propoxybutane-1-sulfinate is sourced from PubChem (CID 90689418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).