[4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium

C33H37O3S+ — CID 59602482

IUPAC[4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
SMILESCC(C)C1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C33H37O3S/c1-23(2)33(26-18-24-17-25(20-26)21-27(33)19-24)36-32(34)22-35-28-13-15-31(16-14-28)37(29-9-5-3-6-10-29)30-11-7-4-8-12-30/h3-16,23-27H,17-22H2,1-2H3/q+1
InChIKeyPYKSVDMIVUPKRP-UHFFFAOYSA-N
MW513.72 g/mol
LogP7.55
Rot. Bonds8

About [4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium

[4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium (PubChem CID 59602482) has the molecular formula C33H37O3S+ and a molecular weight of 513.72 g/mol. Its IUPAC name is [4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
PubChem CID59602482
Molecular FormulaC33H37O3S+
Molecular Weight513.72 g/mol
Exact Mass513.25
IUPAC Name[4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
SMILESCC(C)C1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C33H37O3S/c1-23(2)33(26-18-24-17-25(20-26)21-27(33)19-24)36-32(34)22-35-28-13-15-31(16-14-28)37(29-9-5-3-6-10-29)30-11-7-4-8-12-30/h3-16,23-27H,17-22H2,1-2H3/q+1
InChIKeyPYKSVDMIVUPKRP-UHFFFAOYSA-N
XLogP7.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.72
LogP ≤ 57.55
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-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140821766
[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-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602076
[4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602382
[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium
CID 58108100
[4-[(4-hydroxyphenyl)methoxy]phenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium;dichloride
CID 167625469
[4-methoxy-3-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium
CID 166021523
[4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium
CID 156684073
[4-[2-oxo-2-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)ethoxy]ethoxy]phenyl]-diphenylsulfanium
CID 140655485
[4-[[3-iodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium
CID 166021497
[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
[4-[(2-methyl-2-adamantyl)methoxymethoxy]phenyl]-diphenylsulfanium
CID 159906477

Frequently Asked Questions

What is the IUPAC name of [4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium (CID 59602482) is [4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium is CC(C)C1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)C2CC3CC(C2)CC1C3.
What is the InChIKey of [4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium?
The InChIKey is PYKSVDMIVUPKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37O3S/c1-23(2)33(26-18-24-17-25(20-26)21-27(33)19-24)36-32(34)22-35-28-13-15-31(16-14-28)37(29-9-5-3-6-10-29)30-11-7-4-8-12-30/h3-16,23-27H,17-22H2,1-2H3/q+1.
What are the key properties of [4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium?
[4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium has a molecular weight of 513.72 g/mol, XLogP of 7.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 59602482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).