[(3Z)-3-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hexa-1,3,5-trien-2-yl]-diphenylsulfanium

C32H37O3S+ — CID 140652537

About [(3Z)-3-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hexa-1,3,5-trien-2-yl]-diphenylsulfanium

[(3Z)-3-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hexa-1,3,5-trien-2-yl]-diphenylsulfanium (PubChem CID 140652537) has the molecular formula C32H37O3S+ and a molecular weight of 501.71 g/mol. Its IUPAC name is [(3Z)-3-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hexa-1,3,5-trien-2-yl]-diphenylsulfanium.

Molecular Properties

• Compound Name: [(3Z)-3-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hexa-1,3,5-trien-2-yl]-diphenylsulfanium
• PubChem CID: 140652537
• Molecular Formula: C32H37O3S+
• Molecular Weight: 501.71 g/mol
• Exact Mass: 501.25
• IUPAC Name: [(3Z)-3-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hexa-1,3,5-trien-2-yl]-diphenylsulfanium
• SMILES: C=C(/C=C(/C)C(=C)[S+](c1ccccc1)c1ccccc1)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C32H37O3S/c1-22(24(3)36(29-11-7-5-8-12-29)30-13-9-6-10-14-30)15-23(2)34-21-31(33)35-32(4)27-17-25-16-26(19-27)20-28(32)18-25/h5-15,25-28H,2-3,16-21H2,1,4H3/q+1/b22-15-
• InChIKey: BVISQWGLBFNVGL-JCMHNJIXSA-N
• XLogP: 7.47
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.71
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hexa-1,3,5-trien-2-yl]-diphenylsulfanium?

The IUPAC name of [(3Z)-3-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hexa-1,3,5-trien-2-yl]-diphenylsulfanium (CID 140652537) is [(3Z)-3-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hexa-1,3,5-trien-2-yl]-diphenylsulfanium.

What is the SMILES notation for [(3Z)-3-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hexa-1,3,5-trien-2-yl]-diphenylsulfanium?

The canonical SMILES for [(3Z)-3-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hexa-1,3,5-trien-2-yl]-diphenylsulfanium is C=C(/C=C(/C)C(=C)[S+](c1ccccc1)c1ccccc1)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.

What is the InChIKey of [(3Z)-3-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hexa-1,3,5-trien-2-yl]-diphenylsulfanium?

The InChIKey is BVISQWGLBFNVGL-JCMHNJIXSA-N. The full InChI is InChI=1S/C32H37O3S/c1-22(24(3)36(29-11-7-5-8-12-29)30-13-9-6-10-14-30)15-23(2)34-21-31(33)35-32(4)27-17-25-16-26(19-27)20-28(32)18-25/h5-15,25-28H,2-3,16-21H2,1,4H3/q+1/b22-15-.

What are the key properties of [(3Z)-3-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hexa-1,3,5-trien-2-yl]-diphenylsulfanium?

[(3Z)-3-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hexa-1,3,5-trien-2-yl]-diphenylsulfanium has a molecular weight of 501.71 g/mol, XLogP of 7.47, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3Z)-3-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]hexa-1,3,5-trien-2-yl]-diphenylsulfanium is sourced from PubChem (CID 140652537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).