2-methyl-2-(2-propoxyethylsulfinyl)propanoic acid

C9H18O4S — CID 106455747

IUPAC2-methyl-2-(2-propoxyethylsulfinyl)propanoic acid
SMILESCCCOCCS(=O)C(C)(C)C(=O)O
InChIInChI=1S/C9H18O4S/c1-4-5-13-6-7-14(12)9(2,3)8(10)11/h4-7H2,1-3H3,(H,10,11)
InChIKeyJGIQSOSDPIMPDW-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.02
Rot. Bonds7

About 2-methyl-2-(2-propoxyethylsulfinyl)propanoic acid

2-methyl-2-(2-propoxyethylsulfinyl)propanoic acid (PubChem CID 106455747) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-methyl-2-(2-propoxyethylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(2-propoxyethylsulfinyl)propanoic acid
PubChem CID106455747
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name2-methyl-2-(2-propoxyethylsulfinyl)propanoic acid
SMILESCCCOCCS(=O)C(C)(C)C(=O)O
InChIInChI=1S/C9H18O4S/c1-4-5-13-6-7-14(12)9(2,3)8(10)11/h4-7H2,1-3H3,(H,10,11)
InChIKeyJGIQSOSDPIMPDW-UHFFFAOYSA-N
XLogP1.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-butoxyethylsulfinyl)-2-methylpropanoic acid
CID 81229453
2-methyl-2-pentylsulfinylpropanoic acid
CID 81229860
2-(ethoxymethylsulfinyl)-2-methylpropanoic acid
CID 81228613
2,2-dimethyl-6-(2-propoxyethoxy)hexanoic acid
CID 106714362
2-methyl-2-(2-methylpentylsulfinyl)propanoic acid
CID 81227544
2-methyl-2-(3-methylsulfonylpropylsulfinyl)propanoic acid
CID 81229258
2-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoic acid
CID 81229670
2-(hydroxymethyl)-2-methylpropane-1,3-diol;bis(2-methylprop-2-enoic acid);1-propoxypropane
CID 173247855
acetic acid;ethane-1,2-diol;1-propoxypropane
CID 87173369
3-hexoxy-2,2-dimethylpropanoic acid
CID 79622011
tert-butyl(2-propoxyethyl)carbamic acid
CID 87579706
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylundecan-2-ylsulfinyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 100934734

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-propoxyethylsulfinyl)propanoic acid?
The IUPAC name of 2-methyl-2-(2-propoxyethylsulfinyl)propanoic acid (CID 106455747) is 2-methyl-2-(2-propoxyethylsulfinyl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(2-propoxyethylsulfinyl)propanoic acid?
The canonical SMILES for 2-methyl-2-(2-propoxyethylsulfinyl)propanoic acid is CCCOCCS(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-(2-propoxyethylsulfinyl)propanoic acid?
The InChIKey is JGIQSOSDPIMPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-4-5-13-6-7-14(12)9(2,3)8(10)11/h4-7H2,1-3H3,(H,10,11).
What are the key properties of 2-methyl-2-(2-propoxyethylsulfinyl)propanoic acid?
2-methyl-2-(2-propoxyethylsulfinyl)propanoic acid has a molecular weight of 222.31 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-propoxyethylsulfinyl)propanoic acid is sourced from PubChem (CID 106455747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).