2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thian-1-ium-1-yl)phenyl] adamantane-1-carboxylate;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;bis(5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium)

C210H233F10O11S11+11 — CID 157443299

About 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thian-1-ium-1-yl)phenyl] adamantane-1-carboxylate;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;bis(5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium)

2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thian-1-ium-1-yl)phenyl] adamantane-1-carboxylate;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;bis(5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium) (PubChem CID 157443299) has the molecular formula C210H233F10O11S11+11 and a molecular weight of 3475.88 g/mol. Its IUPAC name is 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thian-1-ium-1-yl)phenyl] adamantane-1-carboxylate;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;bis(5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium).

Molecular Properties

• Compound Name: 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thian-1-ium-1-yl)phenyl] adamantane-1-carboxylate;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;bis(5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium)
• PubChem CID: 157443299
• Molecular Formula: C210H233F10O11S11+11
• Molecular Weight: 3475.88 g/mol
• Exact Mass: 3472.44
• IUPAC Name: 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thian-1-ium-1-yl)phenyl] adamantane-1-carboxylate;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;bis(5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium)
• SMILES: CC.CC(C)(C)c1ccc([S+]2CCCCC2)cc1.COC(=O)COc1ccc([S+]2CCCC2)c2ccccc12.COc1c(C)cc([S+]2CCCCC2)cc1C.Cc1cc([S+]2CCCC2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1cc([S+]2CCCCC2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1C(F)(F)F.FC(F)(F)Cc1cccc(-[s+]2c3ccccc3c3ccccc32)c1.FC(F)(F)Cc1cccc(-[s+]2c3ccccc3c3ccccc32)c1.Fc1cccc(-[s+]2c3ccccc3c3ccccc32)c1.O=C(COc1ccc([S+]2CCCC2)c2ccccc12)OC1C2CC3CC(C2)CC1C3.c1ccc([S+]2CCCCC2)cc1
• InChI: InChI=1S/C26H31O3S.C24H33O2S.C23H31O2S.3C20H14F3S.C18H12FS.C17H19O3S.C15H23S.C14H21OS.C11H15S.C2H6/c27-25(29-26-19-12-17-11-18(14-19)15-20(26)13-17)16-28-23-7-8-24(30-9-3-4-10-30)22-6-2-1-5-21(22)23;1-16-8-21(27-6-4-3-5-7-27)9-17(2)22(16)26-23(25)24-13-18-10-19(14-24)12-20(11-18)15-24;1-15-7-20(26-5-3-4-6-26)8-16(2)21(15)25-22(24)23-12-17-9-18(13-23)11-19(10-17)14-23;1-13-10-11-14(12-17(13)20(21,22)23)24-18-8-4-2-6-15(18)16-7-3-5-9-19(16)24;2*21-20(22,23)13-14-6-5-7-15(12-14)24-18-10-3-1-8-16(18)17-9-2-4-11-19(17)24;19-13-6-5-7-14(12-13)20-17-10-3-1-8-15(17)16-9-2-4-11-18(16)20;1-19-17(18)12-20-15-8-9-16(21-10-4-5-11-21)14-7-3-2-6-13(14)15;1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;1-11-9-13(10-12(2)14(11)15-3)16-7-5-4-6-8-16;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2/h1-2,5-8,17-20,26H,3-4,9-16H2;8-9,18-20H,3-7,10-15H2,1-2H3;7-8,17-19H,3-6,9-14H2,1-2H3;2-12H,1H3;2*1-12H,13H2;1-12H;2-3,6-9H,4-5,10-12H2,1H3;7-10H,4-6,11-12H2,1-3H3;9-10H,4-8H2,1-3H3;1,3-4,7-8H,2,5-6,9-10H2;1-2H3/q11*+1
• InChIKey: BRXVFPOBPKDFSL-UHFFFAOYSA-N
• XLogP: 57.40
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 242
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3475.88
LogP ≤ 5	57.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thian-1-ium-1-yl)phenyl] adamantane-1-carboxylate;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;bis(5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium)?

The IUPAC name of 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thian-1-ium-1-yl)phenyl] adamantane-1-carboxylate;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;bis(5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium) (CID 157443299) is 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thian-1-ium-1-yl)phenyl] adamantane-1-carboxylate;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;bis(5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium).

What is the SMILES notation for 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thian-1-ium-1-yl)phenyl] adamantane-1-carboxylate;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;bis(5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium)?

The canonical SMILES for 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thian-1-ium-1-yl)phenyl] adamantane-1-carboxylate;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;bis(5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium) is CC.CC(C)(C)c1ccc([S+]2CCCCC2)cc1.COC(=O)COc1ccc([S+]2CCCC2)c2ccccc12.COc1c(C)cc([S+]2CCCCC2)cc1C.Cc1cc([S+]2CCCC2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1cc([S+]2CCCCC2)cc(C)c1OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1C(F)(F)F.FC(F)(F)Cc1cccc(-[s+]2c3ccccc3c3ccccc32)c1.FC(F)(F)Cc1cccc(-[s+]2c3ccccc3c3ccccc32)c1.Fc1cccc(-[s+]2c3ccccc3c3ccccc32)c1.O=C(COc1ccc([S+]2CCCC2)c2ccccc12)OC1C2CC3CC(C2)CC1C3.c1ccc([S+]2CCCCC2)cc1.

What is the InChIKey of 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thian-1-ium-1-yl)phenyl] adamantane-1-carboxylate;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;bis(5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium)?

The InChIKey is BRXVFPOBPKDFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31O3S.C24H33O2S.C23H31O2S.3C20H14F3S.C18H12FS.C17H19O3S.C15H23S.C14H21OS.C11H15S.C2H6/c27-25(29-26-19-12-17-11-18(14-19)15-20(26)13-17)16-28-23-7-8-24(30-9-3-4-10-30)22-6-2-1-5-21(22)23;1-16-8-21(27-6-4-3-5-7-27)9-17(2)22(16)26-23(25)24-13-18-10-19(14-24)12-20(11-18)15-24;1-15-7-20(26-5-3-4-6-26)8-16(2)21(15)25-22(24)23-12-17-9-18(13-23)11-19(10-17)14-23;1-13-10-11-14(12-17(13)20(21,22)23)24-18-8-4-2-6-15(18)16-7-3-5-9-19(16)24;2*21-20(22,23)13-14-6-5-7-15(12-14)24-18-10-3-1-8-16(18)17-9-2-4-11-19(17)24;19-13-6-5-7-14(12-13)20-17-10-3-1-8-15(17)16-9-2-4-11-18(16)20;1-19-17(18)12-20-15-8-9-16(21-10-4-5-11-21)14-7-3-2-6-13(14)15;1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;1-11-9-13(10-12(2)14(11)15-3)16-7-5-4-6-8-16;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2/h1-2,5-8,17-20,26H,3-4,9-16H2;8-9,18-20H,3-7,10-15H2,1-2H3;7-8,17-19H,3-6,9-14H2,1-2H3;2-12H,1H3;2*1-12H,13H2;1-12H;2-3,6-9H,4-5,10-12H2,1H3;7-10H,4-6,11-12H2,1-3H3;9-10H,4-8H2,1-3H3;1,3-4,7-8H,2,5-6,9-10H2;1-2H3/q11*+1;.

What are the key properties of 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thian-1-ium-1-yl)phenyl] adamantane-1-carboxylate;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;bis(5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium)?

2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thian-1-ium-1-yl)phenyl] adamantane-1-carboxylate;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;bis(5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium) has a molecular weight of 3475.88 g/mol, XLogP of 57.40, 25 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-(4-tert-butylphenyl)thian-1-ium;[2,6-dimethyl-4-(thian-1-ium-1-yl)phenyl] adamantane-1-carboxylate;[2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenyl] adamantane-1-carboxylate;ethane;5-(3-fluorophenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;5-[4-methyl-3-(trifluoromethyl)phenyl]dibenzothiophen-5-ium;1-phenylthian-1-ium;bis(5-[3-(2,2,2-trifluoroethyl)phenyl]dibenzothiophen-5-ium) is sourced from PubChem (CID 157443299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).