[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] acetate

C27H27F3O2S — CID 91088096

IUPAC[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] acetate
SMILESCCCC[C@H](Sc1ccc(OC(C)=O)c(C)c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H27F3O2S/c1-4-5-6-26(33-24-15-16-25(18(2)17-24)32-19(3)31)22-9-7-20(8-10-22)21-11-13-23(14-12-21)27(28,29)30/h7-17,26H,4-6H2,1-3H3/t26-/m0/s1
InChIKeyBUUHUEYGNZSGEQ-SANMLTNESA-N
MW472.57 g/mol
LogP8.63
Rot. Bonds8

About [2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] acetate

[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] acetate (PubChem CID 91088096) has the molecular formula C27H27F3O2S and a molecular weight of 472.57 g/mol. Its IUPAC name is [2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] acetate.

Molecular Properties

Compound Name[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] acetate
PubChem CID91088096
Molecular FormulaC27H27F3O2S
Molecular Weight472.57 g/mol
Exact Mass472.17
IUPAC Name[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] acetate
SMILESCCCC[C@H](Sc1ccc(OC(C)=O)c(C)c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H27F3O2S/c1-4-5-6-26(33-24-15-16-25(18(2)17-24)32-19(3)31)22-9-7-20(8-10-22)21-11-13-23(14-12-21)27(28,29)30/h7-17,26H,4-6H2,1-3H3/t26-/m0/s1
InChIKeyBUUHUEYGNZSGEQ-SANMLTNESA-N
XLogP8.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenylthio)-4-(4-fluorophenyl)-2H-chromen-2-one
CID 44410542
2-[2-methyl-4-[(1R)-2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 145984841
2-(2-Methyl-4-(2-(methylthiomethoxy)-4-(4-(trifluoromethyl)phenyl)butylthio)phenoxy)acetic acid
CID 11190685
2-(4-(2-(Benzyloxy)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11225910
2-[2-Methyl-4-({2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl}sulfanyl)phenoxy]acetic acid
CID 11246863
2-(4-(2-Ethoxy-4-(4-(trifluoromethyl)phenyl)butylthio)-2-methylphenoxy)acetic acid
CID 11351221
2-(2-methyl-4-{[(2E)-3-phenyl-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl]sulfanyl}phenoxy)acetic acid
CID 11352276
2-(4-(4-(4-(Trifluoromethyl)benzyloxy)benzylthio)-2-methylphenoxy)acetic acid
CID 22280155
2-[2-Methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 24808475
2-[4-[[3,5-Bis[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 44411767
2-[4-[[3-(2,6-Dimethylphenyl)phenyl]methoxy]phenyl]sulfanylacetic acid
CID 145971779
2-[2-Methyl-4-[2-phenyl-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 145982651

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] acetate?
The IUPAC name of [2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] acetate (CID 91088096) is [2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] acetate.
What is the SMILES notation for [2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] acetate?
The canonical SMILES for [2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] acetate is CCCC[C@H](Sc1ccc(OC(C)=O)c(C)c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] acetate?
The InChIKey is BUUHUEYGNZSGEQ-SANMLTNESA-N. The full InChI is InChI=1S/C27H27F3O2S/c1-4-5-6-26(33-24-15-16-25(18(2)17-24)32-19(3)31)22-9-7-20(8-10-22)21-11-13-23(14-12-21)27(28,29)30/h7-17,26H,4-6H2,1-3H3/t26-/m0/s1.
What are the key properties of [2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] acetate?
[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] acetate has a molecular weight of 472.57 g/mol, XLogP of 8.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenyl] acetate is sourced from PubChem (CID 91088096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).