2-(ethoxymethylsulfinyl)-2-methylpropanoic acid

C7H14O4S — CID 81228613

IUPAC2-(ethoxymethylsulfinyl)-2-methylpropanoic acid
SMILESCCOCS(=O)C(C)(C)C(=O)O
InChIInChI=1S/C7H14O4S/c1-4-11-5-12(10)7(2,3)6(8)9/h4-5H2,1-3H3,(H,8,9)
InChIKeyHVQSMRRXYAEDKL-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.59
Rot. Bonds5

About 2-(ethoxymethylsulfinyl)-2-methylpropanoic acid

2-(ethoxymethylsulfinyl)-2-methylpropanoic acid (PubChem CID 81228613) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is 2-(ethoxymethylsulfinyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(ethoxymethylsulfinyl)-2-methylpropanoic acid
PubChem CID81228613
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name2-(ethoxymethylsulfinyl)-2-methylpropanoic acid
SMILESCCOCS(=O)C(C)(C)C(=O)O
InChIInChI=1S/C7H14O4S/c1-4-11-5-12(10)7(2,3)6(8)9/h4-5H2,1-3H3,(H,8,9)
InChIKeyHVQSMRRXYAEDKL-UHFFFAOYSA-N
XLogP0.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-(2-propoxyethylsulfinyl)propanoic acid
CID 106455747
2-(2-butoxyethylsulfinyl)-2-methylpropanoic acid
CID 81229453
2-methyl-2-pentylsulfinylpropanoic acid
CID 81229860
ethoxymethanesulfinic acid
CID 57208749
2-(2,2-difluoroethylsulfinyl)-2-methylpropanoic acid
CID 81230859
2-methyl-2-(2-propan-2-yloxyethylsulfinyl)propanoic acid
CID 81228339
2-methyl-2-(2-methylpentylsulfinyl)propanoic acid
CID 81227544
2-(3-fluoropropylsulfinyl)-2-methylpropanoic acid
CID 81227547
2-methyl-2-(2-propylsulfonylethylsulfinyl)propanoic acid
CID 106728557
2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfinyl-2-methylpropanoic acid
CID 81229082
3-ethoxy-2,2-dimethylpropanoyl chloride
CID 14459646
2-(3-cyano-3-methylbutyl)sulfinyl-2-methylpropanoic acid
CID 81229670

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethylsulfinyl)-2-methylpropanoic acid?
The IUPAC name of 2-(ethoxymethylsulfinyl)-2-methylpropanoic acid (CID 81228613) is 2-(ethoxymethylsulfinyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(ethoxymethylsulfinyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(ethoxymethylsulfinyl)-2-methylpropanoic acid is CCOCS(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-(ethoxymethylsulfinyl)-2-methylpropanoic acid?
The InChIKey is HVQSMRRXYAEDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-4-11-5-12(10)7(2,3)6(8)9/h4-5H2,1-3H3,(H,8,9).
What are the key properties of 2-(ethoxymethylsulfinyl)-2-methylpropanoic acid?
2-(ethoxymethylsulfinyl)-2-methylpropanoic acid has a molecular weight of 194.25 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethylsulfinyl)-2-methylpropanoic acid is sourced from PubChem (CID 81228613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).