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

C8H14F3NO2S — CID 81196450

IUPAC3-[2-(2,2,2-trifluoroethoxy)ethylsulfinylmethyl]azetidine
SMILESO=S(CCOCC(F)(F)F)CC1CNC1
InChIInChI=1S/C8H14F3NO2S/c9-8(10,11)6-14-1-2-15(13)5-7-3-12-4-7/h7,12H,1-6H2
InChIKeyCXXJWSPHMFSJKT-UHFFFAOYSA-N
MW245.27 g/mol
LogP0.53
Rot. Bonds6

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

3-[2-(2,2,2-trifluoroethoxy)ethylsulfinylmethyl]azetidine (PubChem CID 81196450) has the molecular formula C8H14F3NO2S and a molecular weight of 245.27 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)ethylsulfinylmethyl]azetidine.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)ethylsulfinylmethyl]azetidine
PubChem CID81196450
Molecular FormulaC8H14F3NO2S
Molecular Weight245.27 g/mol
Exact Mass245.07
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)ethylsulfinylmethyl]azetidine
SMILESO=S(CCOCC(F)(F)F)CC1CNC1
InChIInChI=1S/C8H14F3NO2S/c9-8(10,11)6-14-1-2-15(13)5-7-3-12-4-7/h7,12H,1-6H2
InChIKeyCXXJWSPHMFSJKT-UHFFFAOYSA-N
XLogP0.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.53
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-[2-(2,2,2-trifluoroethoxy)ethylsulfinylmethyl]azetidine?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylsulfinylmethyl]azetidine (CID 81196450) is 3-[2-(2,2,2-trifluoroethoxy)ethylsulfinylmethyl]azetidine.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)ethylsulfinylmethyl]azetidine?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)ethylsulfinylmethyl]azetidine is O=S(CCOCC(F)(F)F)CC1CNC1.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)ethylsulfinylmethyl]azetidine?
The InChIKey is CXXJWSPHMFSJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2S/c9-8(10,11)6-14-1-2-15(13)5-7-3-12-4-7/h7,12H,1-6H2.
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)ethylsulfinylmethyl]azetidine?
3-[2-(2,2,2-trifluoroethoxy)ethylsulfinylmethyl]azetidine has a molecular weight of 245.27 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethoxy)ethylsulfinylmethyl]azetidine is sourced from PubChem (CID 81196450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).