4-[(2-methylpropan-2-yl)oxy]-4-oxobutane-1-sulfinic acid

C8H16O4S — CID 90870999

IUPAC4-[(2-methylpropan-2-yl)oxy]-4-oxobutane-1-sulfinic acid
SMILESCC(C)(C)OC(=O)CCCS(=O)O
InChIInChI=1S/C8H16O4S/c1-8(2,3)12-7(9)5-4-6-13(10)11/h4-6H2,1-3H3,(H,10,11)
InChIKeyYZIPRIJMVQXPRZ-UHFFFAOYSA-N
MW208.28 g/mol
LogP1.33
Rot. Bonds4

About 4-[(2-methylpropan-2-yl)oxy]-4-oxobutane-1-sulfinic acid

4-[(2-methylpropan-2-yl)oxy]-4-oxobutane-1-sulfinic acid (PubChem CID 90870999) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]-4-oxobutane-1-sulfinic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]-4-oxobutane-1-sulfinic acid
PubChem CID90870999
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name4-[(2-methylpropan-2-yl)oxy]-4-oxobutane-1-sulfinic acid
SMILESCC(C)(C)OC(=O)CCCS(=O)O
InChIInChI=1S/C8H16O4S/c1-8(2,3)12-7(9)5-4-6-13(10)11/h4-6H2,1-3H3,(H,10,11)
InChIKeyYZIPRIJMVQXPRZ-UHFFFAOYSA-N
XLogP1.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(2-methylpropan-2-yl)oxy]-4-oxobutane-1-sulfinic acid 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

ditert-butyl pentanedioate
CID 3016405
5-(2-methylpentan-2-yloxy)-5-oxopentane-1-sulfinic acid
CID 90745172
2-methyl-13-[(2-methylpropan-2-yl)oxy]-13-oxotridecane-2-sulfinic acid
CID 175497841
CID 89305747
CID 89305747
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl octacosanoate
CID 174872722
tert-butyl pentanoate;hydrazine
CID 174371267
tert-butyl 3-(trifluoromethylsulfinyl)propanoate
CID 175457866
8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate
CID 22106907
tert-butyl decanoate;hydrochloride
CID 172828660
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-4-oxobutane-1-sulfinic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-4-oxobutane-1-sulfinic acid (CID 90870999) is 4-[(2-methylpropan-2-yl)oxy]-4-oxobutane-1-sulfinic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]-4-oxobutane-1-sulfinic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]-4-oxobutane-1-sulfinic acid is CC(C)(C)OC(=O)CCCS(=O)O.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]-4-oxobutane-1-sulfinic acid?
The InChIKey is YZIPRIJMVQXPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-8(2,3)12-7(9)5-4-6-13(10)11/h4-6H2,1-3H3,(H,10,11).
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]-4-oxobutane-1-sulfinic acid?
4-[(2-methylpropan-2-yl)oxy]-4-oxobutane-1-sulfinic acid has a molecular weight of 208.28 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]-4-oxobutane-1-sulfinic acid is sourced from PubChem (CID 90870999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).