[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium

C32H33O3S3+ — CID 58108100

IUPAC[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C1(SCCS1)C(C3)C2
InChIInChI=1S/C32H33O3S3/c33-30(35-31-19-23-17-24(20-31)32(25(18-23)21-31)36-15-16-37-32)22-34-26-11-13-29(14-12-26)38(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-14,23-25H,15-22H2/q+1
InChIKeyMQBFLCSFGIJDNB-UHFFFAOYSA-N
MW561.81 g/mol
LogP7.46
Rot. Bonds7

About [4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium

[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium (PubChem CID 58108100) has the molecular formula C32H33O3S3+ and a molecular weight of 561.81 g/mol. Its IUPAC name is [4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium
PubChem CID58108100
Molecular FormulaC32H33O3S3+
Molecular Weight561.81 g/mol
Exact Mass561.16
IUPAC Name[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C1(SCCS1)C(C3)C2
InChIInChI=1S/C32H33O3S3/c33-30(35-31-19-23-17-24(20-31)32(25(18-23)21-31)36-15-16-37-32)22-34-26-11-13-29(14-12-26)38(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-14,23-25H,15-22H2/q+1
InChIKeyMQBFLCSFGIJDNB-UHFFFAOYSA-N
XLogP7.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.81
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
[4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602076
[4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
CID 59602482
[4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 58491431
[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-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
1-adamantyl 2-[4-[2-(4-dibenzothiophen-5-ium-5-ylphenyl)cyclopropyl]phenoxy]acetate
CID 163785050
[4-[2-oxo-2-[2-(5-oxospiro[1,3-dioxolane-2,2'-adamantane]-4-yl)ethoxy]ethoxy]phenyl]-diphenylsulfanium
CID 140655485
[3,5-dimethyl-4-[2-[(4-methyl-4-tricyclo[4.4.1.13,8]dodecanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 176780257
[4-[2-(1-ethynylcyclobutyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169051335
[4-[(4-oxo-1-adamantyl)oxycarbonyl]phenyl]-diphenylsulfanium
CID 171721614

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium?
The IUPAC name of [4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium (CID 58108100) is [4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium?
The canonical SMILES for [4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium is O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C1(SCCS1)C(C3)C2.
What is the InChIKey of [4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium?
The InChIKey is MQBFLCSFGIJDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33O3S3/c33-30(35-31-19-23-17-24(20-31)32(25(18-23)21-31)36-15-16-37-32)22-34-26-11-13-29(14-12-26)38(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-14,23-25H,15-22H2/q+1.
What are the key properties of [4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium?
[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium has a molecular weight of 561.81 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 58108100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).