3-(3,3-dimethylbutoxy)-3-oxopropane-1-sulfinic acid

C9H18O4S — CID 91015987

IUPAC3-(3,3-dimethylbutoxy)-3-oxopropane-1-sulfinic acid
SMILESCC(C)(C)CCOC(=O)CCS(=O)O
InChIInChI=1S/C9H18O4S/c1-9(2,3)5-6-13-8(10)4-7-14(11)12/h4-7H2,1-3H3,(H,11,12)
InChIKeyYDFVAKVYZBWCOW-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.58
Rot. Bonds5

About 3-(3,3-dimethylbutoxy)-3-oxopropane-1-sulfinic acid

3-(3,3-dimethylbutoxy)-3-oxopropane-1-sulfinic acid (PubChem CID 91015987) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 3-(3,3-dimethylbutoxy)-3-oxopropane-1-sulfinic acid.

Molecular Properties

Compound Name3-(3,3-dimethylbutoxy)-3-oxopropane-1-sulfinic acid
PubChem CID91015987
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name3-(3,3-dimethylbutoxy)-3-oxopropane-1-sulfinic acid
SMILESCC(C)(C)CCOC(=O)CCS(=O)O
InChIInChI=1S/C9H18O4S/c1-9(2,3)5-6-13-8(10)4-7-14(11)12/h4-7H2,1-3H3,(H,11,12)
InChIKeyYDFVAKVYZBWCOW-UHFFFAOYSA-N
XLogP1.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3,3-dimethylbutoxy)-3-oxopropane-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

2-(3,3-dimethylbutoxy)-2-oxoethanesulfinate
CID 90949582
4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate
CID 59121663
4-O-tert-butyl 1-O-(3,3-dimethylbutyl) butanedioate
CID 59660279
3,3-dimethylbutyl 3-(tert-butylamino)propanoate
CID 66224635
2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate
CID 177089265
2-[2-[2-(4,4-dimethylpentanoyloxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 90137650
3,3-dimethylbutyl 3-oxobutanoate
CID 13081174
3,3-dimethylbutyl 2-amino-2-methylpropanoate
CID 66227109
[6-[6-(3,3-dimethylbutoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(3,3-dimethylbutoxy)-6-oxohexyl] 6-hydroxyhexanoate;3,3-dimethylbutyl 6-hydroxyhexanoate;[6-[6-(5,5-dimethylhexoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(5,5-dimethylhexoxy)-6-oxohexyl] 6-hydroxyhexanoate;5,5-dimethylhexyl 6-hydroxyhexanoate
CID 164962418
3,3-dimethylbutyl 2-(2-methylpropylamino)acetate
CID 66226218
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 58409057

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutoxy)-3-oxopropane-1-sulfinic acid?
The IUPAC name of 3-(3,3-dimethylbutoxy)-3-oxopropane-1-sulfinic acid (CID 91015987) is 3-(3,3-dimethylbutoxy)-3-oxopropane-1-sulfinic acid.
What is the SMILES notation for 3-(3,3-dimethylbutoxy)-3-oxopropane-1-sulfinic acid?
The canonical SMILES for 3-(3,3-dimethylbutoxy)-3-oxopropane-1-sulfinic acid is CC(C)(C)CCOC(=O)CCS(=O)O.
What is the InChIKey of 3-(3,3-dimethylbutoxy)-3-oxopropane-1-sulfinic acid?
The InChIKey is YDFVAKVYZBWCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-9(2,3)5-6-13-8(10)4-7-14(11)12/h4-7H2,1-3H3,(H,11,12).
What are the key properties of 3-(3,3-dimethylbutoxy)-3-oxopropane-1-sulfinic acid?
3-(3,3-dimethylbutoxy)-3-oxopropane-1-sulfinic acid has a molecular weight of 222.31 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutoxy)-3-oxopropane-1-sulfinic acid is sourced from PubChem (CID 91015987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).