methyl 5-(2,5-dimethyl-4-phenylsulfanylphenoxy)-2,2-dimethylpentanoate

C22H28O3S — CID 164667541

IUPACmethyl 5-(2,5-dimethyl-4-phenylsulfanylphenoxy)-2,2-dimethylpentanoate
SMILESCOC(=O)C(C)(C)CCCOc1cc(C)c(Sc2ccccc2)cc1C
InChIInChI=1S/C22H28O3S/c1-16-15-20(26-18-10-7-6-8-11-18)17(2)14-19(16)25-13-9-12-22(3,4)21(23)24-5/h6-8,10-11,14-15H,9,12-13H2,1-5H3
InChIKeyWAGKGIZIJSHNJO-UHFFFAOYSA-N
MW372.53 g/mol
LogP5.81
Rot. Bonds8

About methyl 5-(2,5-dimethyl-4-phenylsulfanylphenoxy)-2,2-dimethylpentanoate

methyl 5-(2,5-dimethyl-4-phenylsulfanylphenoxy)-2,2-dimethylpentanoate (PubChem CID 164667541) has the molecular formula C22H28O3S and a molecular weight of 372.53 g/mol. Its IUPAC name is methyl 5-(2,5-dimethyl-4-phenylsulfanylphenoxy)-2,2-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 5-(2,5-dimethyl-4-phenylsulfanylphenoxy)-2,2-dimethylpentanoate
PubChem CID164667541
Molecular FormulaC22H28O3S
Molecular Weight372.53 g/mol
Exact Mass372.18
IUPAC Namemethyl 5-(2,5-dimethyl-4-phenylsulfanylphenoxy)-2,2-dimethylpentanoate
SMILESCOC(=O)C(C)(C)CCCOc1cc(C)c(Sc2ccccc2)cc1C
InChIInChI=1S/C22H28O3S/c1-16-15-20(26-18-10-7-6-8-11-18)17(2)14-19(16)25-13-9-12-22(3,4)21(23)24-5/h6-8,10-11,14-15H,9,12-13H2,1-5H3
InChIKeyWAGKGIZIJSHNJO-UHFFFAOYSA-N
XLogP5.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Propanoic acid, 3-(tetradecylthio)-, 1,1'-[thiobis[2-(1,1-dimethylethyl)-5-methyl-4,1-phenylene]] ester
CID 172942
Propanoic acid, 3-(dodecylthio)-, 1,1'-[thiobis[2-(1,1-dimethylethyl)-5-methyl-4,1-phenylene]] ester
CID 105368
5-[4-(4-Carboxy-4-methylpentyl)sulfanyl-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid
CID 20523974
4,4'-Thiobis(2-tert-butyl-1-hydroxy-5-methylphenyl), bistrifluoroacetate
CID 91745989
10-(4-((5-methoxy-4,4-dimethyl-5-oxopentyl)oxy)-2,5-dimethylphenyl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436430
Bis(4-methoxy-2-methyl-5-t-butylphenyl)sulfide
CID 129657814
Gemfibrozil methylester-derived thianthrenium salt
CID 138961685
Ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetate
CID 20768108
[2-[[5-Methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate
CID 144861166
5-(3-Fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl 2,2,5-trimethylhexanoate
CID 164597383
5-(3-Fluoro-4-propyl-2-sulfanylidenethiochromen-6-yl)oxypentyl propanoate
CID 164597490
Methyl 5-[2,5-dimethyl-4-(trifluoromethylsulfinyl)phenoxy]-2,2-dimethylpentanoate
CID 171487114

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,5-dimethyl-4-phenylsulfanylphenoxy)-2,2-dimethylpentanoate?
The IUPAC name of methyl 5-(2,5-dimethyl-4-phenylsulfanylphenoxy)-2,2-dimethylpentanoate (CID 164667541) is methyl 5-(2,5-dimethyl-4-phenylsulfanylphenoxy)-2,2-dimethylpentanoate.
What is the SMILES notation for methyl 5-(2,5-dimethyl-4-phenylsulfanylphenoxy)-2,2-dimethylpentanoate?
The canonical SMILES for methyl 5-(2,5-dimethyl-4-phenylsulfanylphenoxy)-2,2-dimethylpentanoate is COC(=O)C(C)(C)CCCOc1cc(C)c(Sc2ccccc2)cc1C.
What is the InChIKey of methyl 5-(2,5-dimethyl-4-phenylsulfanylphenoxy)-2,2-dimethylpentanoate?
The InChIKey is WAGKGIZIJSHNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3S/c1-16-15-20(26-18-10-7-6-8-11-18)17(2)14-19(16)25-13-9-12-22(3,4)21(23)24-5/h6-8,10-11,14-15H,9,12-13H2,1-5H3.
What are the key properties of methyl 5-(2,5-dimethyl-4-phenylsulfanylphenoxy)-2,2-dimethylpentanoate?
methyl 5-(2,5-dimethyl-4-phenylsulfanylphenoxy)-2,2-dimethylpentanoate has a molecular weight of 372.53 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,5-dimethyl-4-phenylsulfanylphenoxy)-2,2-dimethylpentanoate is sourced from PubChem (CID 164667541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).