[4-[2-(1-adamantyloxy)-2-oxoethoxy]-4-methylcyclohexa-1,5-dien-1-yl]-diphenylsulfanium

C31H35O3S+ — CID 163748670

IUPAC[4-[2-(1-adamantyloxy)-2-oxoethoxy]-4-methylcyclohexa-1,5-dien-1-yl]-diphenylsulfanium
SMILESCC1(OCC(=O)OC23CC4CC(CC(C4)C2)C3)C=CC([S+](c2ccccc2)c2ccccc2)=CC1
InChIInChI=1S/C31H35O3S/c1-30(33-22-29(32)34-31-19-23-16-24(20-31)18-25(17-23)21-31)14-12-28(13-15-30)35(26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-14,23-25H,15-22H2,1H3/q+1
InChIKeyLOCLHLBUJAJZSE-UHFFFAOYSA-N
MW487.69 g/mol
LogP6.85
Rot. Bonds7

About [4-[2-(1-adamantyloxy)-2-oxoethoxy]-4-methylcyclohexa-1,5-dien-1-yl]-diphenylsulfanium

[4-[2-(1-adamantyloxy)-2-oxoethoxy]-4-methylcyclohexa-1,5-dien-1-yl]-diphenylsulfanium (PubChem CID 163748670) has the molecular formula C31H35O3S+ and a molecular weight of 487.69 g/mol. Its IUPAC name is [4-[2-(1-adamantyloxy)-2-oxoethoxy]-4-methylcyclohexa-1,5-dien-1-yl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-(1-adamantyloxy)-2-oxoethoxy]-4-methylcyclohexa-1,5-dien-1-yl]-diphenylsulfanium
PubChem CID163748670
Molecular FormulaC31H35O3S+
Molecular Weight487.69 g/mol
Exact Mass487.23
IUPAC Name[4-[2-(1-adamantyloxy)-2-oxoethoxy]-4-methylcyclohexa-1,5-dien-1-yl]-diphenylsulfanium
SMILESCC1(OCC(=O)OC23CC4CC(CC(C4)C2)C3)C=CC([S+](c2ccccc2)c2ccccc2)=CC1
InChIInChI=1S/C31H35O3S/c1-30(33-22-29(32)34-31-19-23-16-24(20-31)18-25(17-23)21-31)14-12-28(13-15-30)35(26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-14,23-25H,15-22H2,1H3/q+1
InChIKeyLOCLHLBUJAJZSE-UHFFFAOYSA-N
XLogP6.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[[3-(2,2-Difluoropropanoyloxymethyl)-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;triphenylsulfanium
CID 159903007
[2-[(4-Methylidene-1-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium
CID 162009345
[4-[2-(1-Adamantyloxy)-2-oxoethoxy]-3,5-dimethylcyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-yl-phenylsulfanium
CID 140610087
[(3Z)-3-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hexa-1,3,5-trien-2-yl]-diphenylsulfanium
CID 140652537
[(3E)-hexa-1,3,5-trien-3-yl]-[(3Z,5Z)-4-methyl-5-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]hepta-1,3,5-trien-2-yl]-phenylsulfanium
CID 140663483
1-O-(1-adamantyl) 2-O-(triphenyl-lambda4-sulfanyl) oxalate
CID 140884338
[4-Methoxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]cyclohexa-1,5-dien-1-yl]-diphenylsulfanium
CID 153984170
(3-Hydroxy-1-adamantyl)methyl acetate;triphenylsulfanium
CID 161138793
2-(1-Adamantyloxy)-2-oxoacetate;triphenylsulfanium
CID 162266095
(2-Methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetate
CID 166512043
[3,5-Dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium
CID 176725832
[4-[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium
CID 176774421

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-adamantyloxy)-2-oxoethoxy]-4-methylcyclohexa-1,5-dien-1-yl]-diphenylsulfanium?
The IUPAC name of [4-[2-(1-adamantyloxy)-2-oxoethoxy]-4-methylcyclohexa-1,5-dien-1-yl]-diphenylsulfanium (CID 163748670) is [4-[2-(1-adamantyloxy)-2-oxoethoxy]-4-methylcyclohexa-1,5-dien-1-yl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-(1-adamantyloxy)-2-oxoethoxy]-4-methylcyclohexa-1,5-dien-1-yl]-diphenylsulfanium?
The canonical SMILES for [4-[2-(1-adamantyloxy)-2-oxoethoxy]-4-methylcyclohexa-1,5-dien-1-yl]-diphenylsulfanium is CC1(OCC(=O)OC23CC4CC(CC(C4)C2)C3)C=CC([S+](c2ccccc2)c2ccccc2)=CC1.
What is the InChIKey of [4-[2-(1-adamantyloxy)-2-oxoethoxy]-4-methylcyclohexa-1,5-dien-1-yl]-diphenylsulfanium?
The InChIKey is LOCLHLBUJAJZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35O3S/c1-30(33-22-29(32)34-31-19-23-16-24(20-31)18-25(17-23)21-31)14-12-28(13-15-30)35(26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-14,23-25H,15-22H2,1H3/q+1.
What are the key properties of [4-[2-(1-adamantyloxy)-2-oxoethoxy]-4-methylcyclohexa-1,5-dien-1-yl]-diphenylsulfanium?
[4-[2-(1-adamantyloxy)-2-oxoethoxy]-4-methylcyclohexa-1,5-dien-1-yl]-diphenylsulfanium has a molecular weight of 487.69 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1-adamantyloxy)-2-oxoethoxy]-4-methylcyclohexa-1,5-dien-1-yl]-diphenylsulfanium is sourced from PubChem (CID 163748670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).