2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]butanoic acid

C7H11F3O3S2 — CID 105355540

IUPAC2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)CCSC(F)(F)F
InChIInChI=1S/C7H11F3O3S2/c1-2-5(6(11)12)15(13)4-3-14-7(8,9)10/h5H,2-4H2,1H3,(H,11,12)
InChIKeyCZOLEFRHOIOMFV-UHFFFAOYSA-N
MW264.29 g/mol
LogP1.85
Rot. Bonds6

About 2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]butanoic acid

2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]butanoic acid (PubChem CID 105355540) has the molecular formula C7H11F3O3S2 and a molecular weight of 264.29 g/mol. Its IUPAC name is 2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]butanoic acid.

Molecular Properties

Compound Name2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]butanoic acid
PubChem CID105355540
Molecular FormulaC7H11F3O3S2
Molecular Weight264.29 g/mol
Exact Mass264.01
IUPAC Name2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)CCSC(F)(F)F
InChIInChI=1S/C7H11F3O3S2/c1-2-5(6(11)12)15(13)4-3-14-7(8,9)10/h5H,2-4H2,1H3,(H,11,12)
InChIKeyCZOLEFRHOIOMFV-UHFFFAOYSA-N
XLogP1.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Methylsulfinyl)butanoic acid
CID 312377
4,4,4-Trifluoro-3-pentylsulfanylbutanoic acid
CID 15311145
3-Acetylsulfanyl-4,4,4-trifluorobutanoic acid
CID 15311142
4,4,4-Trifluoro-3-(methylthio)butanoic acid
CID 63098091
2-(3,3,3-Trifluoropropylthio)propionic acid
CID 64553934
2-(3,3,3-Trifluoropropylsulfonyl)propanoic acid
CID 64555243
2-(3,3,3-Trifluoropropylsulfinyl)propanoic acid
CID 64566150
3-(3,3,3-Trifluoropropylsulfanyl)butanoic acid
CID 66136270
2-(3-Fluoropropylsulfinyl)propanoic acid
CID 81114263
2-(3,3-Difluoropropylsulfanyl)propanoic acid
CID 84659551
2-(3,3-Difluoropropylsulfonyl)propanoic acid
CID 84681631
2-(3,3,3-Trifluoropropylsulfonyl)butanoic acid
CID 87203229

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]butanoic acid?
The IUPAC name of 2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]butanoic acid (CID 105355540) is 2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]butanoic acid.
What is the SMILES notation for 2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]butanoic acid?
The canonical SMILES for 2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]butanoic acid is CCC(C(=O)O)S(=O)CCSC(F)(F)F.
What is the InChIKey of 2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]butanoic acid?
The InChIKey is CZOLEFRHOIOMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O3S2/c1-2-5(6(11)12)15(13)4-3-14-7(8,9)10/h5H,2-4H2,1H3,(H,11,12).
What are the key properties of 2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]butanoic acid?
2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]butanoic acid has a molecular weight of 264.29 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]butanoic acid is sourced from PubChem (CID 105355540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).