3-(difluoromethylsulfanyl)azetidine;2,2,2-trifluoroacetic acid

C6H8F5NO2S — CID 146155586

IUPAC3-(difluoromethylsulfanyl)azetidine;2,2,2-trifluoroacetic acid
SMILESFC(F)SC1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C4H7F2NS.C2HF3O2/c5-4(6)8-3-1-7-2-3;3-2(4,5)1(6)7/h3-4,7H,1-2H2;(H,6,7)
InChIKeyXLNAHTPEABPIDG-UHFFFAOYSA-N
MW253.19 g/mol
LogP1.55
Rot. Bonds2

About 3-(difluoromethylsulfanyl)azetidine;2,2,2-trifluoroacetic acid

3-(difluoromethylsulfanyl)azetidine;2,2,2-trifluoroacetic acid (PubChem CID 146155586) has the molecular formula C6H8F5NO2S and a molecular weight of 253.19 g/mol. Its IUPAC name is 3-(difluoromethylsulfanyl)azetidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(difluoromethylsulfanyl)azetidine;2,2,2-trifluoroacetic acid
PubChem CID146155586
Molecular FormulaC6H8F5NO2S
Molecular Weight253.19 g/mol
Exact Mass253.02
IUPAC Name3-(difluoromethylsulfanyl)azetidine;2,2,2-trifluoroacetic acid
SMILESFC(F)SC1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C4H7F2NS.C2HF3O2/c5-4(6)8-3-1-7-2-3;3-2(4,5)1(6)7/h3-4,7H,1-2H2;(H,6,7)
InChIKeyXLNAHTPEABPIDG-UHFFFAOYSA-N
XLogP1.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.19
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylsulfanyl)azetidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(difluoromethylsulfanyl)azetidine;2,2,2-trifluoroacetic acid (CID 146155586) is 3-(difluoromethylsulfanyl)azetidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(difluoromethylsulfanyl)azetidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(difluoromethylsulfanyl)azetidine;2,2,2-trifluoroacetic acid is FC(F)SC1CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(difluoromethylsulfanyl)azetidine;2,2,2-trifluoroacetic acid?
The InChIKey is XLNAHTPEABPIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F2NS.C2HF3O2/c5-4(6)8-3-1-7-2-3;3-2(4,5)1(6)7/h3-4,7H,1-2H2;(H,6,7).
What are the key properties of 3-(difluoromethylsulfanyl)azetidine;2,2,2-trifluoroacetic acid?
3-(difluoromethylsulfanyl)azetidine;2,2,2-trifluoroacetic acid has a molecular weight of 253.19 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfanyl)azetidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146155586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).