4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium

C91H120O7S6+6 — CID 158778751

About 4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium

4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium (PubChem CID 158778751) has the molecular formula C91H120O7S6+6 and a molecular weight of 1518.36 g/mol. Its IUPAC name is 4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium.

Molecular Properties

• Compound Name: 4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium
• PubChem CID: 158778751
• Molecular Formula: C91H120O7S6+6
• Molecular Weight: 1518.36 g/mol
• Exact Mass: 1516.73
• IUPAC Name: 4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium
• SMILES: CC(C)(C)Oc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CC3C4CCC(C4)C3C2)c2ccccc12.C[S+](C)c1ccc(O)c2ccc(O)cc12.Cc1cc(O)cc(C)c1[S+]1CCCCC1.Cc1cc([S+]2CCCC2)cc(C)c1O.Cc1cc([S+]2CCCCC2)cc(C)c1O
• InChI: InChI=1S/C23H29OS.C18H23OS.2C13H18OS.C12H12O2S.C12H16OS/c1-2-3-12-24-22-10-11-23(19-7-5-4-6-18(19)22)25-14-20-16-8-9-17(13-16)21(20)15-25;1-18(2,3)19-16-10-11-17(20-12-6-7-13-20)15-9-5-4-8-14(15)16;1-10-8-12(9-11(2)13(10)14)15-6-4-3-5-7-15;1-10-8-12(14)9-11(2)13(10)15-6-4-3-5-7-15;1-15(2)12-6-5-11(14)9-4-3-8(13)7-10(9)12;1-9-7-11(8-10(2)12(9)13)14-5-3-4-6-14/h4-7,10-11,16-17,20-21H,2-3,8-9,12-15H2,1H3;4-5,8-11H,6-7,12-13H2,1-3H3;2*8-9H,3-7H2,1-2H3;3-7H,1-2H3,(H-,13,14);7-8H,3-6H2,1-2H3/q2*+1;;;;/p+4
• InChIKey: IQUNULJCHBOXPS-UHFFFAOYSA-R
• XLogP: 22.07
• TPSA: 119.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1518.36
LogP ≤ 5	22.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium?

The IUPAC name of 4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium (CID 158778751) is 4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium.

What is the SMILES notation for 4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium?

The canonical SMILES for 4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium is CC(C)(C)Oc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CC3C4CCC(C4)C3C2)c2ccccc12.C[S+](C)c1ccc(O)c2ccc(O)cc12.Cc1cc(O)cc(C)c1[S+]1CCCCC1.Cc1cc([S+]2CCCC2)cc(C)c1O.Cc1cc([S+]2CCCCC2)cc(C)c1O.

What is the InChIKey of 4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium?

The InChIKey is IQUNULJCHBOXPS-UHFFFAOYSA-R. The full InChI is InChI=1S/C23H29OS.C18H23OS.2C13H18OS.C12H12O2S.C12H16OS/c1-2-3-12-24-22-10-11-23(19-7-5-4-6-18(19)22)25-14-20-16-8-9-17(13-16)21(20)15-25;1-18(2,3)19-16-10-11-17(20-12-6-7-13-20)15-9-5-4-8-14(15)16;1-10-8-12(9-11(2)13(10)14)15-6-4-3-5-7-15;1-10-8-12(14)9-11(2)13(10)15-6-4-3-5-7-15;1-15(2)12-6-5-11(14)9-4-3-8(13)7-10(9)12;1-9-7-11(8-10(2)12(9)13)14-5-3-4-6-14/h4-7,10-11,16-17,20-21H,2-3,8-9,12-15H2,1H3;4-5,8-11H,6-7,12-13H2,1-3H3;2*8-9H,3-7H2,1-2H3;3-7H,1-2H3,(H-,13,14);7-8H,3-6H2,1-2H3/q2*+1;;;;/p+4.

What are the key properties of 4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium?

4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium has a molecular weight of 1518.36 g/mol, XLogP of 22.07, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium is sourced from PubChem (CID 158778751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).