[4-[2-(3,5-dimethyl-1-adamantyl)-2-oxoethoxy]phenyl]-diphenylsulfanium

C32H35O2S+ — CID 59602115

IUPAC[4-[2-(3,5-dimethyl-1-adamantyl)-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCC12CC3CC(C)(C1)CC(C(=O)COc1ccc([S+](c4ccccc4)c4ccccc4)cc1)(C3)C2
InChIInChI=1S/C32H35O2S/c1-30-17-24-18-31(2,21-30)23-32(19-24,22-30)29(33)20-34-25-13-15-28(16-14-25)35(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-16,24H,17-23H2,1-2H3/q+1
InChIKeyYBDPDSAYKVCYQH-UHFFFAOYSA-N
MW483.70 g/mol
LogP7.73
Rot. Bonds7

About [4-[2-(3,5-dimethyl-1-adamantyl)-2-oxoethoxy]phenyl]-diphenylsulfanium

[4-[2-(3,5-dimethyl-1-adamantyl)-2-oxoethoxy]phenyl]-diphenylsulfanium (PubChem CID 59602115) has the molecular formula C32H35O2S+ and a molecular weight of 483.70 g/mol. Its IUPAC name is [4-[2-(3,5-dimethyl-1-adamantyl)-2-oxoethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-(3,5-dimethyl-1-adamantyl)-2-oxoethoxy]phenyl]-diphenylsulfanium
PubChem CID59602115
Molecular FormulaC32H35O2S+
Molecular Weight483.70 g/mol
Exact Mass483.24
IUPAC Name[4-[2-(3,5-dimethyl-1-adamantyl)-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCC12CC3CC(C)(C1)CC(C(=O)COc1ccc([S+](c4ccccc4)c4ccccc4)cc1)(C3)C2
InChIInChI=1S/C32H35O2S/c1-30-17-24-18-31(2,21-30)23-32(19-24,22-30)29(33)20-34-25-13-15-28(16-14-25)35(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-16,24H,17-23H2,1-2H3/q+1
InChIKeyYBDPDSAYKVCYQH-UHFFFAOYSA-N
XLogP7.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [4-[2-(3,5-dimethyl-1-adamantyl)-2-oxoethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-(3,5-dimethyl-1-adamantyl)-2-oxoethoxy]phenyl]-diphenylsulfanium (CID 59602115) is [4-[2-(3,5-dimethyl-1-adamantyl)-2-oxoethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-(3,5-dimethyl-1-adamantyl)-2-oxoethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-(3,5-dimethyl-1-adamantyl)-2-oxoethoxy]phenyl]-diphenylsulfanium is CC12CC3CC(C)(C1)CC(C(=O)COc1ccc([S+](c4ccccc4)c4ccccc4)cc1)(C3)C2.
What is the InChIKey of [4-[2-(3,5-dimethyl-1-adamantyl)-2-oxoethoxy]phenyl]-diphenylsulfanium?
The InChIKey is YBDPDSAYKVCYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35O2S/c1-30-17-24-18-31(2,21-30)23-32(19-24,22-30)29(33)20-34-25-13-15-28(16-14-25)35(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-16,24H,17-23H2,1-2H3/q+1.
What are the key properties of [4-[2-(3,5-dimethyl-1-adamantyl)-2-oxoethoxy]phenyl]-diphenylsulfanium?
[4-[2-(3,5-dimethyl-1-adamantyl)-2-oxoethoxy]phenyl]-diphenylsulfanium has a molecular weight of 483.70 g/mol, XLogP of 7.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,5-dimethyl-1-adamantyl)-2-oxoethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 59602115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).