methyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate

C28H31O3S2+ — CID 138961674

IUPACmethyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate
SMILESCOC(=O)C(C)(C)CCCOc1cc(C)c([S+]2c3ccccc3Sc3ccccc32)cc1C
InChIInChI=1S/C28H31O3S2/c1-19-18-26(20(2)17-21(19)31-16-10-15-28(3,4)27(29)30-5)33-24-13-8-6-11-22(24)32-23-12-7-9-14-25(23)33/h6-9,11-14,17-18H,10,15-16H2,1-5H3/q+1
InChIKeyNMJNWAADXYVZBY-UHFFFAOYSA-N
MW479.69 g/mol
LogP7.22
Rot. Bonds7

About methyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate

methyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate (PubChem CID 138961674) has the molecular formula C28H31O3S2+ and a molecular weight of 479.69 g/mol. Its IUPAC name is methyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate
PubChem CID138961674
Molecular FormulaC28H31O3S2+
Molecular Weight479.69 g/mol
Exact Mass479.17
IUPAC Namemethyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate
SMILESCOC(=O)C(C)(C)CCCOc1cc(C)c([S+]2c3ccccc3Sc3ccccc32)cc1C
InChIInChI=1S/C28H31O3S2/c1-19-18-26(20(2)17-21(19)31-16-10-15-28(3,4)27(29)30-5)33-24-13-8-6-11-22(24)32-23-12-7-9-14-25(23)33/h6-9,11-14,17-18H,10,15-16H2,1-5H3/q+1
InChIKeyNMJNWAADXYVZBY-UHFFFAOYSA-N
XLogP7.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.69
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate with MolForge

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Related Compounds

5-[4-(4-Carboxy-4-methylpentyl)sulfanyl-2,5-dimethylphenoxy]-2,2-dimethylpentanoic acid
CID 20523974
10-(4-((5-methoxy-4,4-dimethyl-5-oxopentyl)oxy)-2,5-dimethylphenyl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436430
Gemfibrozil methylester-derived thianthrenium salt
CID 138961685
5-(2,5-Dimethylphenoxy)-2-methyl-2-(phenylsulfanylmethyl)pentanoic acid
CID 154716510
Methyl 5-(2,5-dimethyl-4-phenylsulfanylphenoxy)-2,2-dimethylpentanoate
CID 164667541
4-(2,5-Dimethylphenyl)sulfanyl-3-[[4-(2,5-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
CID 11203966
(3-Thianthren-1-ylphenyl) 2-methylprop-2-enoate
CID 67087297
2,6-Ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid
CID 88087840
Methyl 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrothiochromene-2-carboxylate
CID 139744557
5-Methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoate
CID 155641932
5-Methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoic acid
CID 155641933
5-Methoxy-4-methyl-2-thianthren-5-ium-5-ylbenzoate
CID 155641934

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate?
The IUPAC name of methyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate (CID 138961674) is methyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate.
What is the SMILES notation for methyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate?
The canonical SMILES for methyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate is COC(=O)C(C)(C)CCCOc1cc(C)c([S+]2c3ccccc3Sc3ccccc32)cc1C.
What is the InChIKey of methyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate?
The InChIKey is NMJNWAADXYVZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31O3S2/c1-19-18-26(20(2)17-21(19)31-16-10-15-28(3,4)27(29)30-5)33-24-13-8-6-11-22(24)32-23-12-7-9-14-25(23)33/h6-9,11-14,17-18H,10,15-16H2,1-5H3/q+1.
What are the key properties of methyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate?
methyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate has a molecular weight of 479.69 g/mol, XLogP of 7.22, 7 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-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate is sourced from PubChem (CID 138961674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).