cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium

C33H39O3S+ — CID 59289700

About cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium

cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium (PubChem CID 59289700) has the molecular formula C33H39O3S+ and a molecular weight of 515.74 g/mol. Its IUPAC name is cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium.

Molecular Properties

• Compound Name: cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
• PubChem CID: 59289700
• Molecular Formula: C33H39O3S+
• Molecular Weight: 515.74 g/mol
• Exact Mass: 515.26
• IUPAC Name: cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
• SMILES: Cc1cc([S+](c2ccccc2)C2C=CC=CC2)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C33H39O3S/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/h4-12,14-15,24-27,29H,13,16-21H2,1-3H3/q+1
• InChIKey: VKRYJBSCBHGDJV-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.74
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium?

The IUPAC name of cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium (CID 59289700) is cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium.

What is the SMILES notation for cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium?

The canonical SMILES for cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium is Cc1cc([S+](c2ccccc2)C2C=CC=CC2)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.

What is the InChIKey of cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium?

The InChIKey is VKRYJBSCBHGDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39O3S/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/h4-12,14-15,24-27,29H,13,16-21H2,1-3H3/q+1.

What are the key properties of cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium?

cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium has a molecular weight of 515.74 g/mol, XLogP of 7.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexa-2,4-dien-1-yl-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium is sourced from PubChem (CID 59289700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).