(1-phenyl-2-phenylsulfanylethyl) 2,2,2-trifluoroacetate

C16H13F3O2S — CID 10711217

IUPAC(1-phenyl-2-phenylsulfanylethyl) 2,2,2-trifluoroacetate
SMILESO=C(OC(CSc1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H13F3O2S/c17-16(18,19)15(20)21-14(12-7-3-1-4-8-12)11-22-13-9-5-2-6-10-13/h1-10,14H,11H2
InChIKeyQOILVFUHOFDLSO-UHFFFAOYSA-N
MW326.34 g/mol
LogP4.63
Rot. Bonds5

About (1-phenyl-2-phenylsulfanylethyl) 2,2,2-trifluoroacetate

(1-phenyl-2-phenylsulfanylethyl) 2,2,2-trifluoroacetate (PubChem CID 10711217) has the molecular formula C16H13F3O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is (1-phenyl-2-phenylsulfanylethyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-phenyl-2-phenylsulfanylethyl) 2,2,2-trifluoroacetate
PubChem CID10711217
Molecular FormulaC16H13F3O2S
Molecular Weight326.34 g/mol
Exact Mass326.06
IUPAC Name(1-phenyl-2-phenylsulfanylethyl) 2,2,2-trifluoroacetate
SMILESO=C(OC(CSc1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H13F3O2S/c17-16(18,19)15(20)21-14(12-7-3-1-4-8-12)11-22-13-9-5-2-6-10-13/h1-10,14H,11H2
InChIKeyQOILVFUHOFDLSO-UHFFFAOYSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(2-Fluoro-1,2-diphenylethyl) 2,2,2-trifluoroacetate
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[(Z)-6,6,6-trifluoro-1,4-diphenylhex-3-enyl] 2,2,2-trifluoroacetate
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Benzyl 2-benzylsulfanylpropanoate
CID 70602196
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Frequently Asked Questions

What is the IUPAC name of (1-phenyl-2-phenylsulfanylethyl) 2,2,2-trifluoroacetate?
The IUPAC name of (1-phenyl-2-phenylsulfanylethyl) 2,2,2-trifluoroacetate (CID 10711217) is (1-phenyl-2-phenylsulfanylethyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1-phenyl-2-phenylsulfanylethyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1-phenyl-2-phenylsulfanylethyl) 2,2,2-trifluoroacetate is O=C(OC(CSc1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of (1-phenyl-2-phenylsulfanylethyl) 2,2,2-trifluoroacetate?
The InChIKey is QOILVFUHOFDLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2S/c17-16(18,19)15(20)21-14(12-7-3-1-4-8-12)11-22-13-9-5-2-6-10-13/h1-10,14H,11H2.
What are the key properties of (1-phenyl-2-phenylsulfanylethyl) 2,2,2-trifluoroacetate?
(1-phenyl-2-phenylsulfanylethyl) 2,2,2-trifluoroacetate has a molecular weight of 326.34 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyl-2-phenylsulfanylethyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 10711217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).