[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

C83H87O6S3+3 — CID 160665868

IUPAC[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
SMILESCC1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)C2CC3CC(C2)CC1C3.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H37O3S.C31H33O3S.C19H17S/c1-22-14-30(37(28-10-6-4-7-11-28)29-12-8-5-9-13-29)15-23(2)32(22)35-21-31(34)36-33(3)26-17-24-16-25(19-26)20-27(33)18-24;1-31(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;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h4-15,24-27H,16-21H2,1-3H3;2-15,22-25H,16-21H2,1H3;2-15H,1H3/q3*+1
InChIKeyRMHCMDCULMEIRD-UHFFFAOYSA-N
MW1276.80 g/mol
LogP19.54
Rot. Bonds17

About [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

[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 (PubChem CID 160665868) has the molecular formula C83H87O6S3+3 and a molecular weight of 1276.80 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID160665868
Molecular FormulaC83H87O6S3+3
Molecular Weight1276.80 g/mol
Exact Mass1275.56
IUPAC Name[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
SMILESCC1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)C2CC3CC(C2)CC1C3.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H37O3S.C31H33O3S.C19H17S/c1-22-14-30(37(28-10-6-4-7-11-28)29-12-8-5-9-13-29)15-23(2)32(22)35-21-31(34)36-33(3)26-17-24-16-25(19-26)20-27(33)18-24;1-31(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;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h4-15,24-27H,16-21H2,1-3H3;2-15,22-25H,16-21H2,1H3;2-15H,1H3/q3*+1
InChIKeyRMHCMDCULMEIRD-UHFFFAOYSA-N
XLogP19.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001276.80
LogP ≤ 519.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)C2CC3CC(C2)CC1C3.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [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?
The InChIKey is RMHCMDCULMEIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37O3S.C31H33O3S.C19H17S/c1-22-14-30(37(28-10-6-4-7-11-28)29-12-8-5-9-13-29)15-23(2)32(22)35-21-31(34)36-33(3)26-17-24-16-25(19-26)20-27(33)18-24;1-31(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;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h4-15,24-27H,16-21H2,1-3H3;2-15,22-25H,16-21H2,1H3;2-15H,1H3/q3*+1.
What are the key properties of [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?
[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 has a molecular weight of 1276.80 g/mol, XLogP of 19.54, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 160665868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).