2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanol

C7H13F3O2S — CID 61490949

IUPAC2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanol
SMILESOCCSCCCOCC(F)(F)F
InChIInChI=1S/C7H13F3O2S/c8-7(9,10)6-12-3-1-4-13-5-2-11/h11H,1-6H2
InChIKeyMGXBNMPGAAUFMZ-UHFFFAOYSA-N
MW218.24 g/mol
LogP1.68
Rot. Bonds7

About 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanol

2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanol (PubChem CID 61490949) has the molecular formula C7H13F3O2S and a molecular weight of 218.24 g/mol. Its IUPAC name is 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanol
PubChem CID61490949
Molecular FormulaC7H13F3O2S
Molecular Weight218.24 g/mol
Exact Mass218.06
IUPAC Name2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanol
SMILESOCCSCCCOCC(F)(F)F
InChIInChI=1S/C7H13F3O2S/c8-7(9,10)6-12-3-1-4-13-5-2-11/h11H,1-6H2
InChIKeyMGXBNMPGAAUFMZ-UHFFFAOYSA-N
XLogP1.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 51.68
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 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanol?
The IUPAC name of 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanol (CID 61490949) is 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanol.
What is the SMILES notation for 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanol?
The canonical SMILES for 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanol is OCCSCCCOCC(F)(F)F.
What is the InChIKey of 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanol?
The InChIKey is MGXBNMPGAAUFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O2S/c8-7(9,10)6-12-3-1-4-13-5-2-11/h11H,1-6H2.
What are the key properties of 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanol?
2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanol has a molecular weight of 218.24 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]ethanol is sourced from PubChem (CID 61490949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).