2-sulfanyl-5-(2,2,2-trifluoroethoxy)phenol

C8H7F3O2S — CID 57444205

IUPAC2-sulfanyl-5-(2,2,2-trifluoroethoxy)phenol
SMILESOc1cc(OCC(F)(F)F)ccc1S
InChIInChI=1S/C8H7F3O2S/c9-8(10,11)4-13-5-1-2-7(14)6(12)3-5/h1-3,12,14H,4H2
InChIKeyNLARFGMSYMFBPX-UHFFFAOYSA-N
MW224.20 g/mol
LogP2.62
Rot. Bonds2

About 2-sulfanyl-5-(2,2,2-trifluoroethoxy)phenol

2-sulfanyl-5-(2,2,2-trifluoroethoxy)phenol (PubChem CID 57444205) has the molecular formula C8H7F3O2S and a molecular weight of 224.20 g/mol. Its IUPAC name is 2-sulfanyl-5-(2,2,2-trifluoroethoxy)phenol.

Molecular Properties

Compound Name2-sulfanyl-5-(2,2,2-trifluoroethoxy)phenol
PubChem CID57444205
Molecular FormulaC8H7F3O2S
Molecular Weight224.20 g/mol
Exact Mass224.01
IUPAC Name2-sulfanyl-5-(2,2,2-trifluoroethoxy)phenol
SMILESOc1cc(OCC(F)(F)F)ccc1S
InChIInChI=1S/C8H7F3O2S/c9-8(10,11)4-13-5-1-2-7(14)6(12)3-5/h1-3,12,14H,4H2
InChIKeyNLARFGMSYMFBPX-UHFFFAOYSA-N
XLogP2.62
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.20
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-5-(2,2,2-trifluoroethoxy)phenol?
The IUPAC name of 2-sulfanyl-5-(2,2,2-trifluoroethoxy)phenol (CID 57444205) is 2-sulfanyl-5-(2,2,2-trifluoroethoxy)phenol.
What is the SMILES notation for 2-sulfanyl-5-(2,2,2-trifluoroethoxy)phenol?
The canonical SMILES for 2-sulfanyl-5-(2,2,2-trifluoroethoxy)phenol is Oc1cc(OCC(F)(F)F)ccc1S.
What is the InChIKey of 2-sulfanyl-5-(2,2,2-trifluoroethoxy)phenol?
The InChIKey is NLARFGMSYMFBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O2S/c9-8(10,11)4-13-5-1-2-7(14)6(12)3-5/h1-3,12,14H,4H2.
What are the key properties of 2-sulfanyl-5-(2,2,2-trifluoroethoxy)phenol?
2-sulfanyl-5-(2,2,2-trifluoroethoxy)phenol has a molecular weight of 224.20 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-5-(2,2,2-trifluoroethoxy)phenol is sourced from PubChem (CID 57444205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).