[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium

C30H31O3S+ — CID 140821766

IUPAC[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H31O3S/c31-29(33-30-18-22-15-23(19-30)17-24(16-22)20-30)21-32-25-11-13-28(14-12-25)34(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-14,22-24H,15-21H2/q+1
InChIKeyFQPXQLMGJKPUMQ-UHFFFAOYSA-N
MW471.64 g/mol
LogP6.67
Rot. Bonds7

About [4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium

[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium (PubChem CID 140821766) has the molecular formula C30H31O3S+ and a molecular weight of 471.64 g/mol. Its IUPAC name is [4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
PubChem CID140821766
Molecular FormulaC30H31O3S+
Molecular Weight471.64 g/mol
Exact Mass471.20
IUPAC Name[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H31O3S/c31-29(33-30-18-22-15-23(19-30)17-24(16-22)20-30)21-32-25-11-13-28(14-12-25)34(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-14,22-24H,15-21H2/q+1
InChIKeyFQPXQLMGJKPUMQ-UHFFFAOYSA-N
XLogP6.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.64
LogP ≤ 56.67
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

[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium
CID 58108100
[4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602076
[4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 58491431
[4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
CID 59602482
1-adamantyl 2-[4-[2-(4-dibenzothiophen-5-ium-5-ylphenyl)cyclopropyl]phenoxy]acetate
CID 163785050
[4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602382
[3,5-dimethyl-4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
CID 59349799
[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
[4-[2-(1-ethynylcyclobutyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169051335
(3-hydroxy-1-adamantyl) 2-(4-acetylphenoxy)acetate
CID 163756786
[4-[2-[[3,5-bis(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[[3-hydroxy-5-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 159381141
[3,5-dimethyl-4-[2-[(4-methyl-4-tricyclo[4.4.1.13,8]dodecanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 176780257

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium (CID 140821766) is [4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium is O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium?
The InChIKey is FQPXQLMGJKPUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31O3S/c31-29(33-30-18-22-15-23(19-30)17-24(16-22)20-30)21-32-25-11-13-28(14-12-25)34(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-14,22-24H,15-21H2/q+1.
What are the key properties of [4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium?
[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium has a molecular weight of 471.64 g/mol, XLogP of 6.67, 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]phenyl]-diphenylsulfanium is sourced from PubChem (CID 140821766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).