[4-[3-[1-benzyl-4-methyl-2-(trifluoromethyl)thiophen-1-yl]propylsulfanyl]-2-ethylphenyl] acetate

C26H29F3O2S2 — CID 91350637

IUPAC[4-[3-[1-benzyl-4-methyl-2-(trifluoromethyl)thiophen-1-yl]propylsulfanyl]-2-ethylphenyl] acetate
SMILESCCc1cc(SCCCS2(Cc3ccccc3)C=C(C)C=C2C(F)(F)F)ccc1OC(C)=O
InChIInChI=1S/C26H29F3O2S2/c1-4-22-16-23(11-12-24(22)31-20(3)30)32-13-8-14-33(18-21-9-6-5-7-10-21)17-19(2)15-25(33)26(27,28)29/h5-7,9-12,15-17H,4,8,13-14,18H2,1-3H3
InChIKeyFAMNKJKXWPCDMG-UHFFFAOYSA-N
MW494.64 g/mol
LogP8.02
Rot. Bonds9

About [4-[3-[1-benzyl-4-methyl-2-(trifluoromethyl)thiophen-1-yl]propylsulfanyl]-2-ethylphenyl] acetate

[4-[3-[1-benzyl-4-methyl-2-(trifluoromethyl)thiophen-1-yl]propylsulfanyl]-2-ethylphenyl] acetate (PubChem CID 91350637) has the molecular formula C26H29F3O2S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is [4-[3-[1-benzyl-4-methyl-2-(trifluoromethyl)thiophen-1-yl]propylsulfanyl]-2-ethylphenyl] acetate.

Molecular Properties

Compound Name[4-[3-[1-benzyl-4-methyl-2-(trifluoromethyl)thiophen-1-yl]propylsulfanyl]-2-ethylphenyl] acetate
PubChem CID91350637
Molecular FormulaC26H29F3O2S2
Molecular Weight494.64 g/mol
Exact Mass494.16
IUPAC Name[4-[3-[1-benzyl-4-methyl-2-(trifluoromethyl)thiophen-1-yl]propylsulfanyl]-2-ethylphenyl] acetate
SMILESCCc1cc(SCCCS2(Cc3ccccc3)C=C(C)C=C2C(F)(F)F)ccc1OC(C)=O
InChIInChI=1S/C26H29F3O2S2/c1-4-22-16-23(11-12-24(22)31-20(3)30)32-13-8-14-33(18-21-9-6-5-7-10-21)17-19(2)15-25(33)26(27,28)29/h5-7,9-12,15-17H,4,8,13-14,18H2,1-3H3
InChIKeyFAMNKJKXWPCDMG-UHFFFAOYSA-N
XLogP8.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Seladelpar
CID 11236126
2-(2-Methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 11418941
(R)-2-(2-methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 16726113
2-(4-(2-(Ethoxymethyl)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11155356
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-({3,3-Difluoro-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl}sulfanyl)-2-methylphenoxy]acetic acid
CID 11282309
2-[2-Methyl-4-({3-methyl-2-[4-(trifluoromethyl)phenoxymethyl]but-2-en-1-yl}sulfanyl)phenoxy]acetic acid
CID 11293589
2-{2-Methyl-4-[({1-[4-(trifluoromethyl)phenoxymethyl]cyclopropyl}methyl)sulfanyl]phenoxy}acetic acid
CID 11339310
2-(4-(2-Ethoxy-4-(4-(trifluoromethyl)phenyl)butylthio)-2-methylphenoxy)acetic acid
CID 11351221
(S)-2-(4-(2-ethoxy-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11351266

Frequently Asked Questions

What is the IUPAC name of [4-[3-[1-benzyl-4-methyl-2-(trifluoromethyl)thiophen-1-yl]propylsulfanyl]-2-ethylphenyl] acetate?
The IUPAC name of [4-[3-[1-benzyl-4-methyl-2-(trifluoromethyl)thiophen-1-yl]propylsulfanyl]-2-ethylphenyl] acetate (CID 91350637) is [4-[3-[1-benzyl-4-methyl-2-(trifluoromethyl)thiophen-1-yl]propylsulfanyl]-2-ethylphenyl] acetate.
What is the SMILES notation for [4-[3-[1-benzyl-4-methyl-2-(trifluoromethyl)thiophen-1-yl]propylsulfanyl]-2-ethylphenyl] acetate?
The canonical SMILES for [4-[3-[1-benzyl-4-methyl-2-(trifluoromethyl)thiophen-1-yl]propylsulfanyl]-2-ethylphenyl] acetate is CCc1cc(SCCCS2(Cc3ccccc3)C=C(C)C=C2C(F)(F)F)ccc1OC(C)=O.
What is the InChIKey of [4-[3-[1-benzyl-4-methyl-2-(trifluoromethyl)thiophen-1-yl]propylsulfanyl]-2-ethylphenyl] acetate?
The InChIKey is FAMNKJKXWPCDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3O2S2/c1-4-22-16-23(11-12-24(22)31-20(3)30)32-13-8-14-33(18-21-9-6-5-7-10-21)17-19(2)15-25(33)26(27,28)29/h5-7,9-12,15-17H,4,8,13-14,18H2,1-3H3.
What are the key properties of [4-[3-[1-benzyl-4-methyl-2-(trifluoromethyl)thiophen-1-yl]propylsulfanyl]-2-ethylphenyl] acetate?
[4-[3-[1-benzyl-4-methyl-2-(trifluoromethyl)thiophen-1-yl]propylsulfanyl]-2-ethylphenyl] acetate has a molecular weight of 494.64 g/mol, XLogP of 8.02, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[1-benzyl-4-methyl-2-(trifluoromethyl)thiophen-1-yl]propylsulfanyl]-2-ethylphenyl] acetate is sourced from PubChem (CID 91350637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).