1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone

C66H86O7S5+4 — CID 157496142

About 1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone

1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 157496142) has the molecular formula C66H86O7S5+4 and a molecular weight of 1151.74 g/mol. Its IUPAC name is 1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone
• PubChem CID: 157496142
• Molecular Formula: C66H86O7S5+4
• Molecular Weight: 1151.74 g/mol
• Exact Mass: 1150.50
• IUPAC Name: 1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone
• SMILES: CCOc1cc(C)c(C(=O)C[S+]2CCCC2)c(C)c1.CCSc1ccc(C(=O)C[S+]2CCCC2)cc1.O=C(C[S+]1CCCC1)c1ccc(OC2CCCCC2)cc1.O=C(C[S+]1CCCC1)c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C18H25O2S.C18H19O2S.C16H23O2S.C14H19OS2/c2*19-18(14-21-12-4-5-13-21)15-8-10-17(11-9-15)20-16-6-2-1-3-7-16;1-4-18-14-9-12(2)16(13(3)10-14)15(17)11-19-7-5-6-8-19;1-2-16-13-7-5-12(6-8-13)14(15)11-17-9-3-4-10-17/h8-11,16H,1-7,12-14H2;1-3,6-11H,4-5,12-14H2;9-10H,4-8,11H2,1-3H3;5-8H,2-4,9-11H2,1H3/q4*+1
• InChIKey: BXVXMKOPXNZBEK-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 95.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1151.74
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone?

The IUPAC name of 1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone (CID 157496142) is 1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone.

What is the SMILES notation for 1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone?

The canonical SMILES for 1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone is CCOc1cc(C)c(C(=O)C[S+]2CCCC2)c(C)c1.CCSc1ccc(C(=O)C[S+]2CCCC2)cc1.O=C(C[S+]1CCCC1)c1ccc(OC2CCCCC2)cc1.O=C(C[S+]1CCCC1)c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of 1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone?

The InChIKey is BXVXMKOPXNZBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25O2S.C18H19O2S.C16H23O2S.C14H19OS2/c2*19-18(14-21-12-4-5-13-21)15-8-10-17(11-9-15)20-16-6-2-1-3-7-16;1-4-18-14-9-12(2)16(13(3)10-14)15(17)11-19-7-5-6-8-19;1-2-16-13-7-5-12(6-8-13)14(15)11-17-9-3-4-10-17/h8-11,16H,1-7,12-14H2;1-3,6-11H,4-5,12-14H2;9-10H,4-8,11H2,1-3H3;5-8H,2-4,9-11H2,1H3/q4*+1.

What are the key properties of 1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone?

1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone has a molecular weight of 1151.74 g/mol, XLogP of 14.76, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclohexyloxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethoxy-2,6-dimethylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-ethylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone is sourced from PubChem (CID 157496142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).