[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium

C31H35O3S+ — CID 176774421

IUPAC[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium
SMILESCC1(OC(=O)COC2=CC=C([S+](c3ccccc3)c3ccccc3)CC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H35O3S/c1-31(24-17-22-16-23(19-24)20-25(31)18-22)34-30(32)21-33-26-12-14-29(15-13-26)35(27-8-4-2-5-9-27)28-10-6-3-7-11-28/h2-12,14,22-25H,13,15-21H2,1H3/q+1
InChIKeyZRVBYOABJPTGHQ-UHFFFAOYSA-N
MW487.69 g/mol
LogP7.06
Rot. Bonds7

About [4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium

[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium (PubChem CID 176774421) has the molecular formula C31H35O3S+ and a molecular weight of 487.69 g/mol. Its IUPAC name is [4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium
PubChem CID176774421
Molecular FormulaC31H35O3S+
Molecular Weight487.69 g/mol
Exact Mass487.23
IUPAC Name[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium
SMILESCC1(OC(=O)COC2=CC=C([S+](c3ccccc3)c3ccccc3)CC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H35O3S/c1-31(24-17-22-16-23(19-24)20-25(31)18-22)34-30(32)21-33-26-12-14-29(15-13-26)35(27-8-4-2-5-9-27)28-10-6-3-7-11-28/h2-12,14,22-25H,13,15-21H2,1H3/q+1
InChIKeyZRVBYOABJPTGHQ-UHFFFAOYSA-N
XLogP7.06
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 ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium with MolForge

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Launch Full Analysis

Related Compounds

[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium
CID 158681370
(2-Propan-2-yl-2-adamantyl) 3-(2,2-difluoropropanoyloxy)-2-hydroxy-2-methylpropanoate;triphenylsulfanium
CID 158715368
[2-[(2-Ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium
CID 159420645
[2-[(2-Ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium)
CID 160828727
[2-[(4-Methylidene-1-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;triphenylsulfanium
CID 162009345
[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium
CID 162248696
1,1-Difluoro-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethanesulfonate;triphenylsulfanium
CID 161268252
[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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium?
The IUPAC name of [4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium (CID 176774421) is [4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium?
The canonical SMILES for [4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium is CC1(OC(=O)COC2=CC=C([S+](c3ccccc3)c3ccccc3)CC2)C2CC3CC(C2)CC1C3.
What is the InChIKey of [4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium?
The InChIKey is ZRVBYOABJPTGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35O3S/c1-31(24-17-22-16-23(19-24)20-25(31)18-22)34-30(32)21-33-26-12-14-29(15-13-26)35(27-8-4-2-5-9-27)28-10-6-3-7-11-28/h2-12,14,22-25H,13,15-21H2,1H3/q+1.
What are the key properties of [4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium?
[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium has a molecular weight of 487.69 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]cyclohexa-1,3-dien-1-yl]-diphenylsulfanium is sourced from PubChem (CID 176774421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).