5-(3-methylbutoxy)-5-oxopentane-1-sulfinate

C10H19O4S- — CID 91063386

IUPAC5-(3-methylbutoxy)-5-oxopentane-1-sulfinate
SMILESCC(C)CCOC(=O)CCCCS(=O)[O-]
InChIInChI=1S/C10H20O4S/c1-9(2)6-7-14-10(11)5-3-4-8-15(12)13/h9H,3-8H2,1-2H3,(H,12,13)/p-1
InChIKeyYZEZNGVIHUTSBX-UHFFFAOYSA-M
MW235.32 g/mol
LogP1.63
Rot. Bonds8

About 5-(3-methylbutoxy)-5-oxopentane-1-sulfinate

5-(3-methylbutoxy)-5-oxopentane-1-sulfinate (PubChem CID 91063386) has the molecular formula C10H19O4S- and a molecular weight of 235.32 g/mol. Its IUPAC name is 5-(3-methylbutoxy)-5-oxopentane-1-sulfinate.

Molecular Properties

Compound Name5-(3-methylbutoxy)-5-oxopentane-1-sulfinate
PubChem CID91063386
Molecular FormulaC10H19O4S-
Molecular Weight235.32 g/mol
Exact Mass235.10
IUPAC Name5-(3-methylbutoxy)-5-oxopentane-1-sulfinate
SMILESCC(C)CCOC(=O)CCCCS(=O)[O-]
InChIInChI=1S/C10H20O4S/c1-9(2)6-7-14-10(11)5-3-4-8-15(12)13/h9H,3-8H2,1-2H3,(H,12,13)/p-1
InChIKeyYZEZNGVIHUTSBX-UHFFFAOYSA-M
XLogP1.63
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.32
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(3-methylbutoxy)-5-oxopentane-1-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutoxy)-5-oxopentane-1-sulfinate?
The IUPAC name of 5-(3-methylbutoxy)-5-oxopentane-1-sulfinate (CID 91063386) is 5-(3-methylbutoxy)-5-oxopentane-1-sulfinate.
What is the SMILES notation for 5-(3-methylbutoxy)-5-oxopentane-1-sulfinate?
The canonical SMILES for 5-(3-methylbutoxy)-5-oxopentane-1-sulfinate is CC(C)CCOC(=O)CCCCS(=O)[O-].
What is the InChIKey of 5-(3-methylbutoxy)-5-oxopentane-1-sulfinate?
The InChIKey is YZEZNGVIHUTSBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20O4S/c1-9(2)6-7-14-10(11)5-3-4-8-15(12)13/h9H,3-8H2,1-2H3,(H,12,13)/p-1.
What are the key properties of 5-(3-methylbutoxy)-5-oxopentane-1-sulfinate?
5-(3-methylbutoxy)-5-oxopentane-1-sulfinate has a molecular weight of 235.32 g/mol, XLogP of 1.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutoxy)-5-oxopentane-1-sulfinate is sourced from PubChem (CID 91063386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).