3-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]azetidine

C9H16F3NO2S — CID 81198059

IUPAC3-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]azetidine
SMILESO=S(CCCOCC(F)(F)F)CC1CNC1
InChIInChI=1S/C9H16F3NO2S/c10-9(11,12)7-15-2-1-3-16(14)6-8-4-13-5-8/h8,13H,1-7H2
InChIKeyYYFZKTPSVNHMGE-UHFFFAOYSA-N
MW259.29 g/mol
LogP0.92
Rot. Bonds7

About 3-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]azetidine

3-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]azetidine (PubChem CID 81198059) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]azetidine.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]azetidine
PubChem CID81198059
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Name3-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]azetidine
SMILESO=S(CCCOCC(F)(F)F)CC1CNC1
InChIInChI=1S/C9H16F3NO2S/c10-9(11,12)7-15-2-1-3-16(14)6-8-4-13-5-8/h8,13H,1-7H2
InChIKeyYYFZKTPSVNHMGE-UHFFFAOYSA-N
XLogP0.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 50.92
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]azetidine?
The IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]azetidine (CID 81198059) is 3-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]azetidine.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]azetidine?
The canonical SMILES for 3-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]azetidine is O=S(CCCOCC(F)(F)F)CC1CNC1.
What is the InChIKey of 3-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]azetidine?
The InChIKey is YYFZKTPSVNHMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c10-9(11,12)7-15-2-1-3-16(14)6-8-4-13-5-8/h8,13H,1-7H2.
What are the key properties of 3-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]azetidine?
3-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]azetidine has a molecular weight of 259.29 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,2-trifluoroethoxy)propylsulfinylmethyl]azetidine is sourced from PubChem (CID 81198059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).