2-(3,3-difluoropropylsulfinyl)-3,3-dimethylbutanoic acid

C9H16F2O3S — CID 87341143

IUPAC2-(3,3-difluoropropylsulfinyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)S(=O)CCC(F)F
InChIInChI=1S/C9H16F2O3S/c1-9(2,3)7(8(12)13)15(14)5-4-6(10)11/h6-7H,4-5H2,1-3H3,(H,12,13)
InChIKeyXFEOWWZAYOCTHB-UHFFFAOYSA-N
MW242.29 g/mol
LogP1.89
Rot. Bonds5

About 2-(3,3-difluoropropylsulfinyl)-3,3-dimethylbutanoic acid

2-(3,3-difluoropropylsulfinyl)-3,3-dimethylbutanoic acid (PubChem CID 87341143) has the molecular formula C9H16F2O3S and a molecular weight of 242.29 g/mol. Its IUPAC name is 2-(3,3-difluoropropylsulfinyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(3,3-difluoropropylsulfinyl)-3,3-dimethylbutanoic acid
PubChem CID87341143
Molecular FormulaC9H16F2O3S
Molecular Weight242.29 g/mol
Exact Mass242.08
IUPAC Name2-(3,3-difluoropropylsulfinyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)S(=O)CCC(F)F
InChIInChI=1S/C9H16F2O3S/c1-9(2,3)7(8(12)13)15(14)5-4-6(10)11/h6-7H,4-5H2,1-3H3,(H,12,13)
InChIKeyXFEOWWZAYOCTHB-UHFFFAOYSA-N
XLogP1.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,2-difluoroethyl)-3,3-dimethylbutanoic acid
CID 83137201
2-(3-methylbutylsulfinyl)pentanoic acid
CID 107753421
2-(2,2-difluoroethylsulfinyl)-2-methylpropanoic acid
CID 81230859
3-(difluoromethylsulfinyl)propanoic acid
CID 60982980
(2R)-4,4-difluoro-2-methylpentanoic acid
CID 156789470
CID 10177012
CID 10177012
2-ethyl-5,5-difluorohexanoic acid
CID 126844332
2-fluoro-5-hydroxyheptanoic acid
CID 141415145
(2R)-2-ethyl-3,3-dimethylbutanoic acid
CID 87414884
2-(difluoromethylsulfinyl)butanoic acid
CID 105355652
2-amino-3-fluorohexanoic acid
CID 2737444
2-propylsulfinylbutanoic acid
CID 61304744

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropropylsulfinyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(3,3-difluoropropylsulfinyl)-3,3-dimethylbutanoic acid (CID 87341143) is 2-(3,3-difluoropropylsulfinyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(3,3-difluoropropylsulfinyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(3,3-difluoropropylsulfinyl)-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)S(=O)CCC(F)F.
What is the InChIKey of 2-(3,3-difluoropropylsulfinyl)-3,3-dimethylbutanoic acid?
The InChIKey is XFEOWWZAYOCTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O3S/c1-9(2,3)7(8(12)13)15(14)5-4-6(10)11/h6-7H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 2-(3,3-difluoropropylsulfinyl)-3,3-dimethylbutanoic acid?
2-(3,3-difluoropropylsulfinyl)-3,3-dimethylbutanoic acid has a molecular weight of 242.29 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropropylsulfinyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 87341143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).