[2-methyl-4-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]phenyl]-diphenylsulfanium

C33H37O2S+ — CID 140746596

IUPAC[2-methyl-4-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]phenyl]-diphenylsulfanium
SMILESCc1cc(OCC(=O)CC2(C)C3CC4CC(C3)CC2C4)ccc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37O2S/c1-23-15-29(13-14-32(23)36(30-9-5-3-6-10-30)31-11-7-4-8-12-31)35-22-28(34)21-33(2)26-17-24-16-25(19-26)20-27(33)18-24/h3-15,24-27H,16-22H2,1-2H3/q+1
InChIKeyOFSPHOZXCKRNNJ-UHFFFAOYSA-N
MW497.72 g/mol
LogP7.89
Rot. Bonds8

About [2-methyl-4-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]phenyl]-diphenylsulfanium

[2-methyl-4-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]phenyl]-diphenylsulfanium (PubChem CID 140746596) has the molecular formula C33H37O2S+ and a molecular weight of 497.72 g/mol. Its IUPAC name is [2-methyl-4-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[2-methyl-4-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]phenyl]-diphenylsulfanium
PubChem CID140746596
Molecular FormulaC33H37O2S+
Molecular Weight497.72 g/mol
Exact Mass497.25
IUPAC Name[2-methyl-4-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]phenyl]-diphenylsulfanium
SMILESCc1cc(OCC(=O)CC2(C)C3CC4CC(C3)CC2C4)ccc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37O2S/c1-23-15-29(13-14-32(23)36(30-9-5-3-6-10-30)31-11-7-4-8-12-31)35-22-28(34)21-33(2)26-17-24-16-25(19-26)20-27(33)18-24/h3-15,24-27H,16-22H2,1-2H3/q+1
InChIKeyOFSPHOZXCKRNNJ-UHFFFAOYSA-N
XLogP7.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.72
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 162087696
[2-methyl-4-(2-tetracyclo[3.3.1.03,9.07,9]nonanyloxymethoxy)phenyl]-diphenylsulfanium
CID 166512039
[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium
CID 160665868
(2-methyl-2-adamantyl) 2-[4-[4,6,10,12,16,18,22,24-octahydroxy-8-[4-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]phenyl]-14,20-bis[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]phenoxy]acetate
CID 88589477
[4-[(2-methyl-2-adamantyl)methoxymethoxy]phenyl]-diphenylsulfanium
CID 159906477
[4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
CID 59602482
[3,5-dimethyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 167616882
[3,5-dimethyl-4-[2-[(4-methyl-4-tricyclo[4.4.1.13,8]dodecanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 176780257
[4-[2-(2-adamantyloxy)-2-oxoethoxy]-2-methylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 158176776
[4-methoxy-3-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium
CID 166021523
[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140821766
[4-[2-oxo-2-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)ethoxy]ethoxy]phenyl]-diphenylsulfanium
CID 140655485

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [2-methyl-4-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]phenyl]-diphenylsulfanium (CID 140746596) is [2-methyl-4-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [2-methyl-4-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [2-methyl-4-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]phenyl]-diphenylsulfanium is Cc1cc(OCC(=O)CC2(C)C3CC4CC(C3)CC2C4)ccc1[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of [2-methyl-4-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]phenyl]-diphenylsulfanium?
The InChIKey is OFSPHOZXCKRNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37O2S/c1-23-15-29(13-14-32(23)36(30-9-5-3-6-10-30)31-11-7-4-8-12-31)35-22-28(34)21-33(2)26-17-24-16-25(19-26)20-27(33)18-24/h3-15,24-27H,16-22H2,1-2H3/q+1.
What are the key properties of [2-methyl-4-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]phenyl]-diphenylsulfanium?
[2-methyl-4-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]phenyl]-diphenylsulfanium has a molecular weight of 497.72 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 140746596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).