1-[2-(4-fluorophenyl)-4,6-di(propan-2-yl)-3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]ethanol

C28H30F4OS — CID 20647495

IUPAC1-[2-(4-fluorophenyl)-4,6-di(propan-2-yl)-3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]ethanol
SMILESCC(C)c1cc(C(C)C)c(C(C)O)c(-c2ccc(F)cc2)c1CSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H30F4OS/c1-16(2)23-14-24(17(3)4)26(18(5)33)27(19-6-10-21(29)11-7-19)25(23)15-34-22-12-8-20(9-13-22)28(30,31)32/h6-14,16-18,33H,15H2,1-5H3
InChIKeyQGTBPRAYSXRMJT-UHFFFAOYSA-N
MW490.61 g/mol
LogP9.10
Rot. Bonds7

About 1-[2-(4-fluorophenyl)-4,6-di(propan-2-yl)-3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]ethanol

1-[2-(4-fluorophenyl)-4,6-di(propan-2-yl)-3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]ethanol (PubChem CID 20647495) has the molecular formula C28H30F4OS and a molecular weight of 490.61 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-4,6-di(propan-2-yl)-3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]ethanol.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-4,6-di(propan-2-yl)-3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]ethanol
PubChem CID20647495
Molecular FormulaC28H30F4OS
Molecular Weight490.61 g/mol
Exact Mass490.20
IUPAC Name1-[2-(4-fluorophenyl)-4,6-di(propan-2-yl)-3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]ethanol
SMILESCC(C)c1cc(C(C)C)c(C(C)O)c(-c2ccc(F)cc2)c1CSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H30F4OS/c1-16(2)23-14-24(17(3)4)26(18(5)33)27(19-6-10-21(29)11-7-19)25(23)15-34-22-12-8-20(9-13-22)28(30,31)32/h6-14,16-18,33H,15H2,1-5H3
InChIKeyQGTBPRAYSXRMJT-UHFFFAOYSA-N
XLogP9.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[2-(4-fluorophenyl)-4,6-di(propan-2-yl)-3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]ethanol with MolForge

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Related Compounds

1-[4-(4-Methylsulfanylphenyl)phenyl]hexane-1,6-diol
CID 49866166
{1-[4-(methylsulfanyl)benzylidene]-1H-inden-3-yl}[4-(methylsulfanyl)phenyl]methanol
CID 53315542
(1S)-2-[4-(pentafluoro-lambda6-sulfanyl)phenyl]-1-(2,4,6-trimethylphenyl)ethanol
CID 135031386
(1R,2S)-2-fluoro-1-(4-methylphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol
CID 135061274
(1S,2S)-2-fluoro-1-(4-methylphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethanol
CID 135061587
1,1,1-Trifluoro-3-(4-methylphenyl)sulfinyl-2-(4-phenylphenyl)propan-2-ol
CID 166447703
1,1,1-Trifluoro-3-(4-methylphenyl)sulfinyl-2-naphthalen-2-ylpropan-2-ol
CID 166447705
(1S,2S)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethanol
CID 102036491
(4-Methylthiophenyl)-naphth-1-yl-carbinol
CID 11460188
(1S,2S)-2-(4-tert-butylphenyl)sulfanyl-1,2-diphenylethanol
CID 16220329
(4-Methylthiophenyl)(naphth-2-yl)carbinol
CID 69059918
2-((4-Methylphenyl)sulfonyl)-6-(trifluoromethyl)-1-(3-(trifluoromethyl)phenyl)-1H-inden-1-ol
CID 383861

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-4,6-di(propan-2-yl)-3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]ethanol?
The IUPAC name of 1-[2-(4-fluorophenyl)-4,6-di(propan-2-yl)-3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]ethanol (CID 20647495) is 1-[2-(4-fluorophenyl)-4,6-di(propan-2-yl)-3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]ethanol.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-4,6-di(propan-2-yl)-3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]ethanol?
The canonical SMILES for 1-[2-(4-fluorophenyl)-4,6-di(propan-2-yl)-3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]ethanol is CC(C)c1cc(C(C)C)c(C(C)O)c(-c2ccc(F)cc2)c1CSc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-4,6-di(propan-2-yl)-3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]ethanol?
The InChIKey is QGTBPRAYSXRMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4OS/c1-16(2)23-14-24(17(3)4)26(18(5)33)27(19-6-10-21(29)11-7-19)25(23)15-34-22-12-8-20(9-13-22)28(30,31)32/h6-14,16-18,33H,15H2,1-5H3.
What are the key properties of 1-[2-(4-fluorophenyl)-4,6-di(propan-2-yl)-3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]ethanol?
1-[2-(4-fluorophenyl)-4,6-di(propan-2-yl)-3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]ethanol has a molecular weight of 490.61 g/mol, XLogP of 9.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-4,6-di(propan-2-yl)-3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]ethanol is sourced from PubChem (CID 20647495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).