1-adamantylmethyl 2,2-difluoropropanoate;2-(2,2-difluoropropoxymethyl)oxane;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;ethyl 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one

C129H167F12NO20S6+4 — CID 158637818

About 1-adamantylmethyl 2,2-difluoropropanoate;2-(2,2-difluoropropoxymethyl)oxane;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;ethyl 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one

1-adamantylmethyl 2,2-difluoropropanoate;2-(2,2-difluoropropoxymethyl)oxane;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;ethyl 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one (PubChem CID 158637818) has the molecular formula C129H167F12NO20S6+4 and a molecular weight of 2472.12 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoropropanoate;2-(2,2-difluoropropoxymethyl)oxane;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;ethyl 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one.

Molecular Properties

• Compound Name: 1-adamantylmethyl 2,2-difluoropropanoate;2-(2,2-difluoropropoxymethyl)oxane;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;ethyl 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one
• PubChem CID: 158637818
• Molecular Formula: C129H167F12NO20S6+4
• Molecular Weight: 2472.12 g/mol
• Exact Mass: 2470.02
• IUPAC Name: 1-adamantylmethyl 2,2-difluoropropanoate;2-(2,2-difluoropropoxymethyl)oxane;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;ethyl 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one
• SMILES: CC(C)(C)C(C(=O)c1ccc(Oc2ccc3ccccc3c2)cc1)[S+]1CCCCC1.CC(C)(C)C(C(=O)c1ccc(Oc2ccccc2)cc1)[S+]1CCCC1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)COCC1CCCCO1.CCOC(=O)C(C)(F)F.CCOc1ccc(Oc2ccc(C(=O)C([S+]3CCCCC3)C(C)(C)C)cc2)cc1.COc1ccc(Oc2ccc(C(=O)C([S+]3CCCCC3)C(C)(C)C)cc2)cc1.O=S1(=O)NS(=O)(=O)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C27H31O2S.C25H33O3S.C24H31O3S.C22H27O2S.C14H20F2O2.C9H16F2O2.C5H8F2O2.C3HF6NO4S2/c1-27(2,3)26(30-17-7-4-8-18-30)25(28)21-12-14-23(15-13-21)29-24-16-11-20-9-5-6-10-22(20)19-24;1-5-27-20-13-15-22(16-14-20)28-21-11-9-19(10-12-21)23(26)24(25(2,3)4)29-17-7-6-8-18-29;1-24(2,3)23(28-16-6-5-7-17-28)22(25)18-8-10-20(11-9-18)27-21-14-12-19(26-4)13-15-21;1-22(2,3)21(25-15-7-8-16-25)20(23)17-11-13-19(14-12-17)24-18-9-5-4-6-10-18;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-9(10,11)7-12-6-8-4-2-3-5-13-8;1-3-9-4(8)5(2,6)7;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h5-6,9-16,19,26H,4,7-8,17-18H2,1-3H3;9-16,24H,5-8,17-18H2,1-4H3;8-15,23H,5-7,16-17H2,1-4H3;4-6,9-14,21H,7-8,15-16H2,1-3H3;9-11H,2-8H2,1H3;8H,2-7H2,1H3;3H2,1-2H3;10H/q4*+1
• InChIKey: HZZLAUOQGJYRMH-UHFFFAOYSA-N
• XLogP: 31.59
• TPSA: 275.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2472.12
LogP ≤ 5	31.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;2-(2,2-difluoropropoxymethyl)oxane;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;ethyl 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one?

The IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;2-(2,2-difluoropropoxymethyl)oxane;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;ethyl 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one (CID 158637818) is 1-adamantylmethyl 2,2-difluoropropanoate;2-(2,2-difluoropropoxymethyl)oxane;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;ethyl 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one.

What is the SMILES notation for 1-adamantylmethyl 2,2-difluoropropanoate;2-(2,2-difluoropropoxymethyl)oxane;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;ethyl 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one?

The canonical SMILES for 1-adamantylmethyl 2,2-difluoropropanoate;2-(2,2-difluoropropoxymethyl)oxane;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;ethyl 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one is CC(C)(C)C(C(=O)c1ccc(Oc2ccc3ccccc3c2)cc1)[S+]1CCCCC1.CC(C)(C)C(C(=O)c1ccc(Oc2ccccc2)cc1)[S+]1CCCC1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)COCC1CCCCO1.CCOC(=O)C(C)(F)F.CCOc1ccc(Oc2ccc(C(=O)C([S+]3CCCCC3)C(C)(C)C)cc2)cc1.COc1ccc(Oc2ccc(C(=O)C([S+]3CCCCC3)C(C)(C)C)cc2)cc1.O=S1(=O)NS(=O)(=O)C(F)(F)C(F)(F)C1(F)F.

What is the InChIKey of 1-adamantylmethyl 2,2-difluoropropanoate;2-(2,2-difluoropropoxymethyl)oxane;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;ethyl 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one?

The InChIKey is HZZLAUOQGJYRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31O2S.C25H33O3S.C24H31O3S.C22H27O2S.C14H20F2O2.C9H16F2O2.C5H8F2O2.C3HF6NO4S2/c1-27(2,3)26(30-17-7-4-8-18-30)25(28)21-12-14-23(15-13-21)29-24-16-11-20-9-5-6-10-22(20)19-24;1-5-27-20-13-15-22(16-14-20)28-21-11-9-19(10-12-21)23(26)24(25(2,3)4)29-17-7-6-8-18-29;1-24(2,3)23(28-16-6-5-7-17-28)22(25)18-8-10-20(11-9-18)27-21-14-12-19(26-4)13-15-21;1-22(2,3)21(25-15-7-8-16-25)20(23)17-11-13-19(14-12-17)24-18-9-5-4-6-10-18;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-9(10,11)7-12-6-8-4-2-3-5-13-8;1-3-9-4(8)5(2,6)7;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9/h5-6,9-16,19,26H,4,7-8,17-18H2,1-3H3;9-16,24H,5-8,17-18H2,1-4H3;8-15,23H,5-7,16-17H2,1-4H3;4-6,9-14,21H,7-8,15-16H2,1-3H3;9-11H,2-8H2,1H3;8H,2-7H2,1H3;3H2,1-2H3;10H/q4*+1;;;;.

What are the key properties of 1-adamantylmethyl 2,2-difluoropropanoate;2-(2,2-difluoropropoxymethyl)oxane;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;ethyl 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one?

1-adamantylmethyl 2,2-difluoropropanoate;2-(2,2-difluoropropoxymethyl)oxane;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;ethyl 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one has a molecular weight of 2472.12 g/mol, XLogP of 31.59, 32 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantylmethyl 2,2-difluoropropanoate;2-(2,2-difluoropropoxymethyl)oxane;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;ethyl 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one is sourced from PubChem (CID 158637818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).