3-(2,3-dimethylbutoxy)-3-oxopropane-1-sulfinate

C9H17O4S- — CID 90730372

IUPAC3-(2,3-dimethylbutoxy)-3-oxopropane-1-sulfinate
SMILESCC(C)C(C)COC(=O)CCS(=O)[O-]
InChIInChI=1S/C9H18O4S/c1-7(2)8(3)6-13-9(10)4-5-14(11)12/h7-8H,4-6H2,1-3H3,(H,11,12)/p-1
InChIKeyQLTZQTNTZOSXBF-UHFFFAOYSA-M
MW221.30 g/mol
LogP1.09
Rot. Bonds6

About 3-(2,3-dimethylbutoxy)-3-oxopropane-1-sulfinate

3-(2,3-dimethylbutoxy)-3-oxopropane-1-sulfinate (PubChem CID 90730372) has the molecular formula C9H17O4S- and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(2,3-dimethylbutoxy)-3-oxopropane-1-sulfinate.

Molecular Properties

Compound Name3-(2,3-dimethylbutoxy)-3-oxopropane-1-sulfinate
PubChem CID90730372
Molecular FormulaC9H17O4S-
Molecular Weight221.30 g/mol
Exact Mass221.09
IUPAC Name3-(2,3-dimethylbutoxy)-3-oxopropane-1-sulfinate
SMILESCC(C)C(C)COC(=O)CCS(=O)[O-]
InChIInChI=1S/C9H18O4S/c1-7(2)8(3)6-13-9(10)4-5-14(11)12/h7-8H,4-6H2,1-3H3,(H,11,12)/p-1
InChIKeyQLTZQTNTZOSXBF-UHFFFAOYSA-M
XLogP1.09
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.09
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-(2,3-dimethylbutoxy)-3-oxopropane-1-sulfinate?
The IUPAC name of 3-(2,3-dimethylbutoxy)-3-oxopropane-1-sulfinate (CID 90730372) is 3-(2,3-dimethylbutoxy)-3-oxopropane-1-sulfinate.
What is the SMILES notation for 3-(2,3-dimethylbutoxy)-3-oxopropane-1-sulfinate?
The canonical SMILES for 3-(2,3-dimethylbutoxy)-3-oxopropane-1-sulfinate is CC(C)C(C)COC(=O)CCS(=O)[O-].
What is the InChIKey of 3-(2,3-dimethylbutoxy)-3-oxopropane-1-sulfinate?
The InChIKey is QLTZQTNTZOSXBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18O4S/c1-7(2)8(3)6-13-9(10)4-5-14(11)12/h7-8H,4-6H2,1-3H3,(H,11,12)/p-1.
What are the key properties of 3-(2,3-dimethylbutoxy)-3-oxopropane-1-sulfinate?
3-(2,3-dimethylbutoxy)-3-oxopropane-1-sulfinate has a molecular weight of 221.30 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylbutoxy)-3-oxopropane-1-sulfinate is sourced from PubChem (CID 90730372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).