2-(2-butoxyethylsulfinyl)-2-methylpropanoic acid

C10H20O4S — CID 81229453

IUPAC2-(2-butoxyethylsulfinyl)-2-methylpropanoic acid
SMILESCCCCOCCS(=O)C(C)(C)C(=O)O
InChIInChI=1S/C10H20O4S/c1-4-5-6-14-7-8-15(13)10(2,3)9(11)12/h4-8H2,1-3H3,(H,11,12)
InChIKeyHPHLFHWMYUNWOV-UHFFFAOYSA-N
MW236.33 g/mol
LogP1.41
Rot. Bonds8

About 2-(2-butoxyethylsulfinyl)-2-methylpropanoic acid

2-(2-butoxyethylsulfinyl)-2-methylpropanoic acid (PubChem CID 81229453) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is 2-(2-butoxyethylsulfinyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-butoxyethylsulfinyl)-2-methylpropanoic acid
PubChem CID81229453
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Name2-(2-butoxyethylsulfinyl)-2-methylpropanoic acid
SMILESCCCCOCCS(=O)C(C)(C)C(=O)O
InChIInChI=1S/C10H20O4S/c1-4-5-6-14-7-8-15(13)10(2,3)9(11)12/h4-8H2,1-3H3,(H,11,12)
InChIKeyHPHLFHWMYUNWOV-UHFFFAOYSA-N
XLogP1.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 51.41
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-methyl-2-(2-propoxyethylsulfinyl)propanoic acid
CID 106455747
2-methyl-2-pentylsulfinylpropanoic acid
CID 81229860
2-methyl-2-(2-propan-2-yloxyethylsulfinyl)propanoic acid
CID 81228339
2-(2-butoxyethylsulfinyl)acetic acid
CID 61483654
3-hexoxy-2,2-dimethylpropanoic acid
CID 79622011
acetic acid;1-butoxybutane
CID 22256220
4-[2-(2-butoxyethoxy)ethoxy]-2,2-dimethylbutanoic acid
CID 104565005
1-butoxybutane;propan-2-one
CID 18424800
1-[2-(2-dodecoxyethylsulfinyl)ethoxy]dodecane
CID 14172770
3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfinyl]-2-methylpropanoic acid
CID 104565641
1-butoxybutane;propane-1,1-diol
CID 87222669
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-(2-butoxyethylsulfinyl)-2-methylpropanoic acid?
The IUPAC name of 2-(2-butoxyethylsulfinyl)-2-methylpropanoic acid (CID 81229453) is 2-(2-butoxyethylsulfinyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-butoxyethylsulfinyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(2-butoxyethylsulfinyl)-2-methylpropanoic acid is CCCCOCCS(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-(2-butoxyethylsulfinyl)-2-methylpropanoic acid?
The InChIKey is HPHLFHWMYUNWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4S/c1-4-5-6-14-7-8-15(13)10(2,3)9(11)12/h4-8H2,1-3H3,(H,11,12).
What are the key properties of 2-(2-butoxyethylsulfinyl)-2-methylpropanoic acid?
2-(2-butoxyethylsulfinyl)-2-methylpropanoic acid has a molecular weight of 236.33 g/mol, XLogP of 1.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyethylsulfinyl)-2-methylpropanoic acid is sourced from PubChem (CID 81229453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).