1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium;methyl 1-(cyclohexylmethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate

C109H145O9S6+5 — CID 157324549

About 1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium;methyl 1-(cyclohexylmethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate

1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium;methyl 1-(cyclohexylmethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate (PubChem CID 157324549) has the molecular formula C109H145O9S6+5 and a molecular weight of 1791.75 g/mol. Its IUPAC name is 1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium;methyl 1-(cyclohexylmethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: 1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium;methyl 1-(cyclohexylmethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate
• PubChem CID: 157324549
• Molecular Formula: C109H145O9S6+5
• Molecular Weight: 1791.75 g/mol
• Exact Mass: 1789.92
• IUPAC Name: 1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium;methyl 1-(cyclohexylmethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate
• SMILES: CC(=O)c1ccc2c([S+]3CCCC3)c(OC3CCCCCC3)ccc2c1.COC(=O)c1cc([S+]2CCCC2)c2ccccc2c1OCC1CCCCC1.CS(=O)(=O)c1cccc2c(OC3CCCCC3)ccc([S+]3CCCC3)c12.Cc1cc(OCCC2CCCCC2)c2ccccc2c1[S+]1CC(C)C(C)C1.c1cc([S+]2CCCC2)ccc1CC1CCCCC1
• InChI: InChI=1S/C25H35OS.C23H29O3S.C23H29O2S.C21H27O3S2.C17H25S/c1-18-15-24(26-14-13-21-9-5-4-6-10-21)22-11-7-8-12-23(22)25(18)27-16-19(2)20(3)17-27;1-25-23(24)20-15-21(27-13-7-8-14-27)18-11-5-6-12-19(18)22(20)26-16-17-9-3-2-4-10-17;1-17(24)18-10-12-21-19(16-18)11-13-22(23(21)26-14-6-7-15-26)25-20-8-4-2-3-5-9-20;1-26(22,23)20-11-7-10-17-18(24-16-8-3-2-4-9-16)12-13-19(21(17)20)25-14-5-6-15-25;1-2-6-15(7-3-1)14-16-8-10-17(11-9-16)18-12-4-5-13-18/h7-8,11-12,15,19-21H,4-6,9-10,13-14,16-17H2,1-3H3;5-6,11-12,15,17H,2-4,7-10,13-14,16H2,1H3;10-13,16,20H,2-9,14-15H2,1H3;7,10-13,16H,2-6,8-9,14-15H2,1H3;8-11,15H,1-7,12-14H2/q5*+1
• InChIKey: BEODFMUIRONDEZ-UHFFFAOYSA-N
• XLogP: 27.34
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1791.75
LogP ≤ 5	27.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium;methyl 1-(cyclohexylmethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate?

The IUPAC name of 1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium;methyl 1-(cyclohexylmethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate (CID 157324549) is 1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium;methyl 1-(cyclohexylmethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate.

What is the SMILES notation for 1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium;methyl 1-(cyclohexylmethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate?

The canonical SMILES for 1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium;methyl 1-(cyclohexylmethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate is CC(=O)c1ccc2c([S+]3CCCC3)c(OC3CCCCCC3)ccc2c1.COC(=O)c1cc([S+]2CCCC2)c2ccccc2c1OCC1CCCCC1.CS(=O)(=O)c1cccc2c(OC3CCCCC3)ccc([S+]3CCCC3)c12.Cc1cc(OCCC2CCCCC2)c2ccccc2c1[S+]1CC(C)C(C)C1.c1cc([S+]2CCCC2)ccc1CC1CCCCC1.

What is the InChIKey of 1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium;methyl 1-(cyclohexylmethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate?

The InChIKey is BEODFMUIRONDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35OS.C23H29O3S.C23H29O2S.C21H27O3S2.C17H25S/c1-18-15-24(26-14-13-21-9-5-4-6-10-21)22-11-7-8-12-23(22)25(18)27-16-19(2)20(3)17-27;1-25-23(24)20-15-21(27-13-7-8-14-27)18-11-5-6-12-19(18)22(20)26-16-17-9-3-2-4-10-17;1-17(24)18-10-12-21-19(16-18)11-13-22(23(21)26-14-6-7-15-26)25-20-8-4-2-3-5-9-20;1-26(22,23)20-11-7-10-17-18(24-16-8-3-2-4-9-16)12-13-19(21(17)20)25-14-5-6-15-25;1-2-6-15(7-3-1)14-16-8-10-17(11-9-16)18-12-4-5-13-18/h7-8,11-12,15,19-21H,4-6,9-10,13-14,16-17H2,1-3H3;5-6,11-12,15,17H,2-4,7-10,13-14,16H2,1H3;10-13,16,20H,2-9,14-15H2,1H3;7,10-13,16H,2-6,8-9,14-15H2,1H3;8-11,15H,1-7,12-14H2/q5*+1.

What are the key properties of 1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium;methyl 1-(cyclohexylmethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate?

1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium;methyl 1-(cyclohexylmethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate has a molecular weight of 1791.75 g/mol, XLogP of 27.34, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium;methyl 1-(cyclohexylmethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate is sourced from PubChem (CID 157324549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).