2-ethoxycarbonyl-2-methylbutane-1-sulfinate

C8H15O4S- — CID 174696519

IUPAC2-ethoxycarbonyl-2-methylbutane-1-sulfinate
SMILESCCOC(=O)C(C)(CC)CS(=O)[O-]
InChIInChI=1S/C8H16O4S/c1-4-8(3,6-13(10)11)7(9)12-5-2/h4-6H2,1-3H3,(H,10,11)/p-1
InChIKeyVWCCDJXMRUAEGS-UHFFFAOYSA-M
MW207.27 g/mol
LogP0.84
Rot. Bonds5

About 2-ethoxycarbonyl-2-methylbutane-1-sulfinate

2-ethoxycarbonyl-2-methylbutane-1-sulfinate (PubChem CID 174696519) has the molecular formula C8H15O4S- and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-methylbutane-1-sulfinate.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-methylbutane-1-sulfinate
PubChem CID174696519
Molecular FormulaC8H15O4S-
Molecular Weight207.27 g/mol
Exact Mass207.07
IUPAC Name2-ethoxycarbonyl-2-methylbutane-1-sulfinate
SMILESCCOC(=O)C(C)(CC)CS(=O)[O-]
InChIInChI=1S/C8H16O4S/c1-4-8(3,6-13(10)11)7(9)12-5-2/h4-6H2,1-3H3,(H,10,11)/p-1
InChIKeyVWCCDJXMRUAEGS-UHFFFAOYSA-M
XLogP0.84
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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'}

Analyze 2-ethoxycarbonyl-2-methylbutane-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

Related Compounds

sodium 2-ethoxy-1,1-difluoro-2-oxoethanesulfinate
CID 163366112
ethyl 2-(ethoxycarbonyloxymethyl)-2-methylbutanoate
CID 122517287
ethyl (2S)-2-(cyanomethyl)-2-methylbutanoate
CID 155818706
3-ethoxycarbonyl-3-methyl-2-oxopentanoic acid
CID 19882273
[3-ethoxy-2-methyl-2-(3-methylpentan-3-yloxymethyl)-3-oxopropyl] 2-ethyl-2-methylbutanoate
CID 166789503
ethyl 4-acetyl-2-ethyl-2,4,6,6-tetramethyl-7-oxooctanoate
CID 58612876
[3-[2-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate
CID 58085190
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2-ethyl-2,4,4,5-tetramethylhexanoate;formaldehyde;propane
CID 144536218
ethyl 2-amino-2-methylbutanoate;hydrochloride
CID 175342051
ethyl 2-methyl-2-sulfinooxypropanoate
CID 118684426
ethyl 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]butanoate
CID 58175806

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-methylbutane-1-sulfinate?
The IUPAC name of 2-ethoxycarbonyl-2-methylbutane-1-sulfinate (CID 174696519) is 2-ethoxycarbonyl-2-methylbutane-1-sulfinate.
What is the SMILES notation for 2-ethoxycarbonyl-2-methylbutane-1-sulfinate?
The canonical SMILES for 2-ethoxycarbonyl-2-methylbutane-1-sulfinate is CCOC(=O)C(C)(CC)CS(=O)[O-].
What is the InChIKey of 2-ethoxycarbonyl-2-methylbutane-1-sulfinate?
The InChIKey is VWCCDJXMRUAEGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O4S/c1-4-8(3,6-13(10)11)7(9)12-5-2/h4-6H2,1-3H3,(H,10,11)/p-1.
What are the key properties of 2-ethoxycarbonyl-2-methylbutane-1-sulfinate?
2-ethoxycarbonyl-2-methylbutane-1-sulfinate has a molecular weight of 207.27 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-methylbutane-1-sulfinate is sourced from PubChem (CID 174696519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).