1-butyladamantane;cyclododecyl 2-fluoropropyl carbonate;[4-(cyclohexylmethoxy)naphthalen-1-yl]-(oxan-4-yl)sulfanium;1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(1-(3-fluorobutyl)adamantane);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium

C199H279F7O19S6+6 — CID 158739761

About 1-butyladamantane;cyclododecyl 2-fluoropropyl carbonate;[4-(cyclohexylmethoxy)naphthalen-1-yl]-(oxan-4-yl)sulfanium;1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(1-(3-fluorobutyl)adamantane);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium

1-butyladamantane;cyclododecyl 2-fluoropropyl carbonate;[4-(cyclohexylmethoxy)naphthalen-1-yl]-(oxan-4-yl)sulfanium;1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(1-(3-fluorobutyl)adamantane);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium (PubChem CID 158739761) has the molecular formula C199H279F7O19S6+6 and a molecular weight of 3300.79 g/mol. Its IUPAC name is 1-butyladamantane;cyclododecyl 2-fluoropropyl carbonate;[4-(cyclohexylmethoxy)naphthalen-1-yl]-(oxan-4-yl)sulfanium;1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(1-(3-fluorobutyl)adamantane);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium.

Molecular Properties

• Compound Name: 1-butyladamantane;cyclododecyl 2-fluoropropyl carbonate;[4-(cyclohexylmethoxy)naphthalen-1-yl]-(oxan-4-yl)sulfanium;1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(1-(3-fluorobutyl)adamantane);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium
• PubChem CID: 158739761
• Molecular Formula: C199H279F7O19S6+6
• Molecular Weight: 3300.79 g/mol
• Exact Mass: 3297.90
• IUPAC Name: 1-butyladamantane;cyclododecyl 2-fluoropropyl carbonate;[4-(cyclohexylmethoxy)naphthalen-1-yl]-(oxan-4-yl)sulfanium;1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(1-(3-fluorobutyl)adamantane);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium
• SMILES: CC(C)(C)C(C(=O)c1ccc2c(c1)OCCO2)[S+]1CCOCC1.CC(C)(C)C(C(=O)c1ccc2c(c1)OCCO2)[S+]1CCOCC1.CC(F)(F)CCC12CC3CC(CC(C3)C1)C2.CC(F)CCC12CC3CC(CC(C3)C1)C2.CC(F)CCC12CC3CC(CC(C3)C1)C2.CC(F)COC(=O)OC1CCCCCCCCCCC1.CCC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CCCCC12CC3CC(CC(C3)C1)C2.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([SH+]C3CCOCC3)ccc(OCC3CCCCC3)c2c1
• InChI: InChI=1S/C22H28O2S.C19H17OS.2C18H25O4S.C18H15S.C17H25O3S.C16H29FO3.C15H22F2O2.C14H22F2.2C14H23F.C14H24/c1-2-6-17(7-3-1)16-24-21-10-11-22(20-9-5-4-8-19(20)21)25-18-12-14-23-15-13-18;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-18(2,3)17(23-10-8-20-9-11-23)16(19)13-4-5-14-15(12-13)22-7-6-21-14;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;1-14(17)13-19-16(18)20-15-11-9-7-5-3-2-4-6-8-10-12-15;1-2-15(16,17)9-19-13(18)14-6-10-3-11(7-14)5-12(4-10)8-14;1-13(15,16)2-3-14-7-10-4-11(8-14)6-12(5-10)9-14;2*1-10(15)2-3-14-7-11-4-12(8-14)6-13(5-11)9-14;1-2-3-4-14-8-11-5-12(9-14)7-13(6-11)10-14/h4-5,8-11,17-18H,1-3,6-7,12-16H2;2-15H,1H3;2*4-5,12,17H,6-11H2,1-3H3;1-15H;5-8,16H,9-12H2,1-4H3;14-15H,2-13H2,1H3;10-12H,2-9H2,1H3;10-12H,2-9H2,1H3;2*10-13H,2-9H2,1H3;11-13H,2-10H2,1H3/q;5*+1;;;;;;/p+1
• InChIKey: IMDHMDWBFSFMTM-UHFFFAOYSA-O
• XLogP: 49.75
• TPSA: 214.57 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 41
• Heavy Atoms: 231
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3300.79
LogP ≤ 5	49.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butyladamantane;cyclododecyl 2-fluoropropyl carbonate;[4-(cyclohexylmethoxy)naphthalen-1-yl]-(oxan-4-yl)sulfanium;1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(1-(3-fluorobutyl)adamantane);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium?

The IUPAC name of 1-butyladamantane;cyclododecyl 2-fluoropropyl carbonate;[4-(cyclohexylmethoxy)naphthalen-1-yl]-(oxan-4-yl)sulfanium;1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(1-(3-fluorobutyl)adamantane);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium (CID 158739761) is 1-butyladamantane;cyclododecyl 2-fluoropropyl carbonate;[4-(cyclohexylmethoxy)naphthalen-1-yl]-(oxan-4-yl)sulfanium;1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(1-(3-fluorobutyl)adamantane);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium.

What is the SMILES notation for 1-butyladamantane;cyclododecyl 2-fluoropropyl carbonate;[4-(cyclohexylmethoxy)naphthalen-1-yl]-(oxan-4-yl)sulfanium;1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(1-(3-fluorobutyl)adamantane);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium?

The canonical SMILES for 1-butyladamantane;cyclododecyl 2-fluoropropyl carbonate;[4-(cyclohexylmethoxy)naphthalen-1-yl]-(oxan-4-yl)sulfanium;1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(1-(3-fluorobutyl)adamantane);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium is CC(C)(C)C(C(=O)c1ccc2c(c1)OCCO2)[S+]1CCOCC1.CC(C)(C)C(C(=O)c1ccc2c(c1)OCCO2)[S+]1CCOCC1.CC(F)(F)CCC12CC3CC(CC(C3)C1)C2.CC(F)CCC12CC3CC(CC(C3)C1)C2.CC(F)CCC12CC3CC(CC(C3)C1)C2.CC(F)COC(=O)OC1CCCCCCCCCCC1.CCC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CCCCC12CC3CC(CC(C3)C1)C2.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([SH+]C3CCOCC3)ccc(OCC3CCCCC3)c2c1.

What is the InChIKey of 1-butyladamantane;cyclododecyl 2-fluoropropyl carbonate;[4-(cyclohexylmethoxy)naphthalen-1-yl]-(oxan-4-yl)sulfanium;1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(1-(3-fluorobutyl)adamantane);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium?

The InChIKey is IMDHMDWBFSFMTM-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28O2S.C19H17OS.2C18H25O4S.C18H15S.C17H25O3S.C16H29FO3.C15H22F2O2.C14H22F2.2C14H23F.C14H24/c1-2-6-17(7-3-1)16-24-21-10-11-22(20-9-5-4-8-19(20)21)25-18-12-14-23-15-13-18;1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-18(2,3)17(23-10-8-20-9-11-23)16(19)13-4-5-14-15(12-13)22-7-6-21-14;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;1-14(17)13-19-16(18)20-15-11-9-7-5-3-2-4-6-8-10-12-15;1-2-15(16,17)9-19-13(18)14-6-10-3-11(7-14)5-12(4-10)8-14;1-13(15,16)2-3-14-7-10-4-11(8-14)6-12(5-10)9-14;2*1-10(15)2-3-14-7-11-4-12(8-14)6-13(5-11)9-14;1-2-3-4-14-8-11-5-12(9-14)7-13(6-11)10-14/h4-5,8-11,17-18H,1-3,6-7,12-16H2;2-15H,1H3;2*4-5,12,17H,6-11H2,1-3H3;1-15H;5-8,16H,9-12H2,1-4H3;14-15H,2-13H2,1H3;10-12H,2-9H2,1H3;10-12H,2-9H2,1H3;2*10-13H,2-9H2,1H3;11-13H,2-10H2,1H3/q;5*+1;;;;;;/p+1.

What are the key properties of 1-butyladamantane;cyclododecyl 2-fluoropropyl carbonate;[4-(cyclohexylmethoxy)naphthalen-1-yl]-(oxan-4-yl)sulfanium;1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(1-(3-fluorobutyl)adamantane);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium?

1-butyladamantane;cyclododecyl 2-fluoropropyl carbonate;[4-(cyclohexylmethoxy)naphthalen-1-yl]-(oxan-4-yl)sulfanium;1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(1-(3-fluorobutyl)adamantane);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium has a molecular weight of 3300.79 g/mol, XLogP of 49.75, 41 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyladamantane;cyclododecyl 2-fluoropropyl carbonate;[4-(cyclohexylmethoxy)naphthalen-1-yl]-(oxan-4-yl)sulfanium;1-(3,3-difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;bis(1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(1-(3-fluorobutyl)adamantane);1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium is sourced from PubChem (CID 158739761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).