methyl 3-(3,3,3-trifluoropropylsulfinyl)butanoate

C8H13F3O3S — CID 66115994

IUPACmethyl 3-(3,3,3-trifluoropropylsulfinyl)butanoate
SMILESCOC(=O)CC(C)S(=O)CCC(F)(F)F
InChIInChI=1S/C8H13F3O3S/c1-6(5-7(12)14-2)15(13)4-3-8(9,10)11/h6H,3-5H2,1-2H3
InChIKeyXZYAUAZVLZFMLK-UHFFFAOYSA-N
MW246.25 g/mol
LogP1.64
Rot. Bonds5

About methyl 3-(3,3,3-trifluoropropylsulfinyl)butanoate

methyl 3-(3,3,3-trifluoropropylsulfinyl)butanoate (PubChem CID 66115994) has the molecular formula C8H13F3O3S and a molecular weight of 246.25 g/mol. Its IUPAC name is methyl 3-(3,3,3-trifluoropropylsulfinyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(3,3,3-trifluoropropylsulfinyl)butanoate
PubChem CID66115994
Molecular FormulaC8H13F3O3S
Molecular Weight246.25 g/mol
Exact Mass246.05
IUPAC Namemethyl 3-(3,3,3-trifluoropropylsulfinyl)butanoate
SMILESCOC(=O)CC(C)S(=O)CCC(F)(F)F
InChIInChI=1S/C8H13F3O3S/c1-6(5-7(12)14-2)15(13)4-3-8(9,10)11/h6H,3-5H2,1-2H3
InChIKeyXZYAUAZVLZFMLK-UHFFFAOYSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(3-amino-3-oxopropyl)sulfinylbutanoate
CID 66115093
methyl 3-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoate
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methyl 3-(3-methylbutan-2-ylsulfinyl)butanoate
CID 107753292
methyl 3-[2-(cyanomethylamino)-2-oxoethyl]sulfinylbutanoate
CID 66116215
methyl 3-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoate
CID 114348526
methyl 3-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]butanoate
CID 103013336
methyl 3-[2-(4-nitrophenyl)ethylsulfinyl]butanoate
CID 66115762
methyl 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoate
CID 107913251
methyl 4-methyl-3-(trifluoromethyl)pentanoate
CID 59459020
methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]butanoate
CID 103173707
methyl 2-(2,2,2-trifluoroethoxy)acetate
CID 19381016
methyl 4,4,4-trifluoro-3-[methyl(propan-2-yl)amino]butanoate
CID 140629531

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,3,3-trifluoropropylsulfinyl)butanoate?
The IUPAC name of methyl 3-(3,3,3-trifluoropropylsulfinyl)butanoate (CID 66115994) is methyl 3-(3,3,3-trifluoropropylsulfinyl)butanoate.
What is the SMILES notation for methyl 3-(3,3,3-trifluoropropylsulfinyl)butanoate?
The canonical SMILES for methyl 3-(3,3,3-trifluoropropylsulfinyl)butanoate is COC(=O)CC(C)S(=O)CCC(F)(F)F.
What is the InChIKey of methyl 3-(3,3,3-trifluoropropylsulfinyl)butanoate?
The InChIKey is XZYAUAZVLZFMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O3S/c1-6(5-7(12)14-2)15(13)4-3-8(9,10)11/h6H,3-5H2,1-2H3.
What are the key properties of methyl 3-(3,3,3-trifluoropropylsulfinyl)butanoate?
methyl 3-(3,3,3-trifluoropropylsulfinyl)butanoate has a molecular weight of 246.25 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,3,3-trifluoropropylsulfinyl)butanoate is sourced from PubChem (CID 66115994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).