1-(2-phenylsulfanylethoxy)-4-(trifluoromethyl)benzene

C15H13F3OS — CID 79403226

IUPAC1-(2-phenylsulfanylethoxy)-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(OCCSc2ccccc2)cc1
InChIInChI=1S/C15H13F3OS/c16-15(17,18)12-6-8-13(9-7-12)19-10-11-20-14-4-2-1-3-5-14/h1-9H,10-11H2
InChIKeyPEYDRIDIWVBRFC-UHFFFAOYSA-N
MW298.33 g/mol
LogP4.88
Rot. Bonds5

About 1-(2-phenylsulfanylethoxy)-4-(trifluoromethyl)benzene

1-(2-phenylsulfanylethoxy)-4-(trifluoromethyl)benzene (PubChem CID 79403226) has the molecular formula C15H13F3OS and a molecular weight of 298.33 g/mol. Its IUPAC name is 1-(2-phenylsulfanylethoxy)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-phenylsulfanylethoxy)-4-(trifluoromethyl)benzene
PubChem CID79403226
Molecular FormulaC15H13F3OS
Molecular Weight298.33 g/mol
Exact Mass298.06
IUPAC Name1-(2-phenylsulfanylethoxy)-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(OCCSc2ccccc2)cc1
InChIInChI=1S/C15H13F3OS/c16-15(17,18)12-6-8-13(9-7-12)19-10-11-20-14-4-2-1-3-5-14/h1-9H,10-11H2
InChIKeyPEYDRIDIWVBRFC-UHFFFAOYSA-N
XLogP4.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(2-phenylsulfanylethoxy)benzene
CID 21280733
1-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 54001811
1-(2-methoxyethyl)-4-(2-phenylsulfanylethoxy)benzene
CID 79403925
2-fluoro-5-(2-phenylsulfanylethoxy)pyridine
CID 115371564
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
4-(2-phenylsulfanylethoxy)benzene-1,2-diamine
CID 21496504
1-(4-phenoxybutyl)-4-(trifluoromethyl)benzene
CID 91038022
N-phenyl-4-(2-phenylsulfanylethoxy)benzamide
CID 46762944
3-phenoxy-1-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 62790964
(1R)-1-[4-(2-phenylsulfanylethoxy)phenyl]propan-1-ol
CID 79222984
1-butoxy-4-(trifluoromethyl)benzene;ethane
CID 144593328
1-(3-iodopropoxy)-4-(trifluoromethyl)benzene
CID 148798788

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylsulfanylethoxy)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-phenylsulfanylethoxy)-4-(trifluoromethyl)benzene (CID 79403226) is 1-(2-phenylsulfanylethoxy)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-phenylsulfanylethoxy)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-phenylsulfanylethoxy)-4-(trifluoromethyl)benzene is FC(F)(F)c1ccc(OCCSc2ccccc2)cc1.
What is the InChIKey of 1-(2-phenylsulfanylethoxy)-4-(trifluoromethyl)benzene?
The InChIKey is PEYDRIDIWVBRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3OS/c16-15(17,18)12-6-8-13(9-7-12)19-10-11-20-14-4-2-1-3-5-14/h1-9H,10-11H2.
What are the key properties of 1-(2-phenylsulfanylethoxy)-4-(trifluoromethyl)benzene?
1-(2-phenylsulfanylethoxy)-4-(trifluoromethyl)benzene has a molecular weight of 298.33 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylsulfanylethoxy)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 79403226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).