[2-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate

C31H28F3O3S2+ — CID 169051090

IUPAC[2-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
SMILESCc1cc(-[s+]2cc(C)c3ccccc32)cc(C)c1OCC(=O)OC(C)(C)C#Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C31H28F3O3S2/c1-20-16-25(39-19-22(3)26-8-6-7-9-27(26)39)17-21(2)29(20)36-18-28(35)37-30(4,5)15-14-23-10-12-24(13-11-23)38-31(32,33)34/h6-13,16-17,19H,18H2,1-5H3/q+1
InChIKeyMPEMAELROZJJHU-UHFFFAOYSA-N
MW569.69 g/mol
LogP8.87
Rot. Bonds6

About [2-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate

[2-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate (PubChem CID 169051090) has the molecular formula C31H28F3O3S2+ and a molecular weight of 569.69 g/mol. Its IUPAC name is [2-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate.

Molecular Properties

Compound Name[2-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
PubChem CID169051090
Molecular FormulaC31H28F3O3S2+
Molecular Weight569.69 g/mol
Exact Mass569.14
IUPAC Name[2-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
SMILESCc1cc(-[s+]2cc(C)c3ccccc32)cc(C)c1OCC(=O)OC(C)(C)C#Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C31H28F3O3S2/c1-20-16-25(39-19-22(3)26-8-6-7-9-27(26)39)17-21(2)29(20)36-18-28(35)37-30(4,5)15-14-23-10-12-24(13-11-23)38-31(32,33)34/h6-13,16-17,19H,18H2,1-5H3/q+1
InChIKeyMPEMAELROZJJHU-UHFFFAOYSA-N
XLogP8.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.69
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-yn-2-yl] 2-[4-(2,3-dimethylthiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
CID 169050839
[4-(2-chlorophenyl)-2-methylbut-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169050993
2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169017887
[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(2-acetyl-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
CID 169051011
[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl] 2-[4-(5-iodo-1-benzothiophen-1-ium-1-yl)-2,6-dimethylphenoxy]acetate
CID 169051270
[4-(2-chlorophenyl)-2-methylbut-3-yn-2-yl] 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169050537
2-naphthalen-1-ylpropan-2-yl 2-[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169017826
(3-methyl-5-phenylpent-1-en-4-yn-3-yl) 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169050660
2-methylpent-3-yn-2-yl 2-(2,6-dimethyl-4-thiophen-1-ium-1-ylphenoxy)acetate
CID 169051422
[4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169051441
(4-cyclopentyl-2-methylbut-3-yn-2-yl) 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169051101
[4-[2-[4-(4-cyanophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
CID 169051204

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate?
The IUPAC name of [2-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate (CID 169051090) is [2-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate.
What is the SMILES notation for [2-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate?
The canonical SMILES for [2-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate is Cc1cc(-[s+]2cc(C)c3ccccc32)cc(C)c1OCC(=O)OC(C)(C)C#Cc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of [2-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate?
The InChIKey is MPEMAELROZJJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3O3S2/c1-20-16-25(39-19-22(3)26-8-6-7-9-27(26)39)17-21(2)29(20)36-18-28(35)37-30(4,5)15-14-23-10-12-24(13-11-23)38-31(32,33)34/h6-13,16-17,19H,18H2,1-5H3/q+1.
What are the key properties of [2-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate?
[2-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate has a molecular weight of 569.69 g/mol, XLogP of 8.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate is sourced from PubChem (CID 169051090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).