4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-[4-(2-cyclopentylethoxy)naphthalen-1-yl]thiolan-1-ium;2,6-dibutyl-4-(2,5-dimethylthiolan-1-ium-1-yl)phenol;2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium

C166H233O9S9+9 — CID 161413483

IUPAC4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-[4-(2-cyclopentylethoxy)naphthalen-1-yl]thiolan-1-ium;2,6-dibutyl-4-(2,5-dimethylthiolan-1-ium-1-yl)phenol;2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium
SMILESCC(C)(C)Oc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CC3C4CCC(C4)C3C2)c2ccccc12.CCCCc1cc([S+]2C(C)CCC2C)cc(CCCC)c1O.CCCCc1cc([S+]2CCCC2)cc(CCCC)c1O.Cc1cc(O)cc(C)c1[S+]1CCCCC1.Cc1cc([S+]2C(C)CCC2C)cc(C)c1O.Cc1cc([S+]2CCCCC2)cc(C)c1O.c1ccc2c([S+]3CC4C5CCC(C5)C4C3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCCC3CCCC3)c2c1
InChIInChI=1S/C26H33OS.C23H29OS.C21H27OS.C20H32OS.C18H23OS.C18H28OS.C14H20OS.2C13H18OS/c1-2-6-18(7-3-1)15-27-25-12-13-26(22-9-5-4-8-21(22)25)28-16-23-19-10-11-20(14-19)24(23)17-28;1-2-3-12-24-22-10-11-23(19-7-5-4-6-18(19)22)25-14-20-16-8-9-17(13-16)21(20)15-25;1-2-8-17(7-1)13-14-22-20-11-12-21(23-15-5-6-16-23)19-10-4-3-9-18(19)20;1-5-7-9-17-13-19(22-15(3)11-12-16(22)4)14-18(20(17)21)10-8-6-2;1-18(2,3)19-16-10-11-17(20-12-6-7-13-20)15-9-5-4-8-14(15)16;1-3-5-9-15-13-17(20-11-7-8-12-20)14-16(18(15)19)10-6-4-2;1-9-7-13(8-10(2)14(9)15)16-11(3)5-6-12(16)4;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/h4-5,8-9,12-13,18-20,23-24H,1-3,6-7,10-11,14-17H2;4-7,10-11,16-17,20-21H,2-3,8-9,12-15H2,1H3;3-4,9-12,17H,1-2,5-8,13-16H2;13-16H,5-12H2,1-4H3;4-5,8-11H,6-7,12-13H2,1-3H3;13-14H,3-12H2,1-2H3;7-8,11-12H,5-6H2,1-4H3;2*8-9H,3-7H2,1-2H3/q3*+1;;+1;;;;/p+5
InChIKeyVVTVQLLBXJUEBW-UHFFFAOYSA-S
MW2661.28 g/mol
LogP42.85
Rot. Bonds33

About 4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-[4-(2-cyclopentylethoxy)naphthalen-1-yl]thiolan-1-ium;2,6-dibutyl-4-(2,5-dimethylthiolan-1-ium-1-yl)phenol;2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;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-[4-(cyclohexylmethoxy)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-[4-(2-cyclopentylethoxy)naphthalen-1-yl]thiolan-1-ium;2,6-dibutyl-4-(2,5-dimethylthiolan-1-ium-1-yl)phenol;2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium (PubChem CID 161413483) has the molecular formula C166H233O9S9+9 and a molecular weight of 2661.28 g/mol. Its IUPAC name is 4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-[4-(2-cyclopentylethoxy)naphthalen-1-yl]thiolan-1-ium;2,6-dibutyl-4-(2,5-dimethylthiolan-1-ium-1-yl)phenol;2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium.

Molecular Properties

Compound Name4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-[4-(2-cyclopentylethoxy)naphthalen-1-yl]thiolan-1-ium;2,6-dibutyl-4-(2,5-dimethylthiolan-1-ium-1-yl)phenol;2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium
PubChem CID161413483
Molecular FormulaC166H233O9S9+9
Molecular Weight2661.28 g/mol
Exact Mass2658.52
IUPAC Name4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-[4-(2-cyclopentylethoxy)naphthalen-1-yl]thiolan-1-ium;2,6-dibutyl-4-(2,5-dimethylthiolan-1-ium-1-yl)phenol;2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium
SMILESCC(C)(C)Oc1ccc([S+]2CCCC2)c2ccccc12.CCCCOc1ccc([S+]2CC3C4CCC(C4)C3C2)c2ccccc12.CCCCc1cc([S+]2C(C)CCC2C)cc(CCCC)c1O.CCCCc1cc([S+]2CCCC2)cc(CCCC)c1O.Cc1cc(O)cc(C)c1[S+]1CCCCC1.Cc1cc([S+]2C(C)CCC2C)cc(C)c1O.Cc1cc([S+]2CCCCC2)cc(C)c1O.c1ccc2c([S+]3CC4C5CCC(C5)C4C3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCCC3CCCC3)c2c1
InChIInChI=1S/C26H33OS.C23H29OS.C21H27OS.C20H32OS.C18H23OS.C18H28OS.C14H20OS.2C13H18OS/c1-2-6-18(7-3-1)15-27-25-12-13-26(22-9-5-4-8-21(22)25)28-16-23-19-10-11-20(14-19)24(23)17-28;1-2-3-12-24-22-10-11-23(19-7-5-4-6-18(19)22)25-14-20-16-8-9-17(13-16)21(20)15-25;1-2-8-17(7-1)13-14-22-20-11-12-21(23-15-5-6-16-23)19-10-4-3-9-18(19)20;1-5-7-9-17-13-19(22-15(3)11-12-16(22)4)14-18(20(17)21)10-8-6-2;1-18(2,3)19-16-10-11-17(20-12-6-7-13-20)15-9-5-4-8-14(15)16;1-3-5-9-15-13-17(20-11-7-8-12-20)14-16(18(15)19)10-6-4-2;1-9-7-13(8-10(2)14(9)15)16-11(3)5-6-12(16)4;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/h4-5,8-9,12-13,18-20,23-24H,1-3,6-7,10-11,14-17H2;4-7,10-11,16-17,20-21H,2-3,8-9,12-15H2,1H3;3-4,9-12,17H,1-2,5-8,13-16H2;13-16H,5-12H2,1-4H3;4-5,8-11H,6-7,12-13H2,1-3H3;13-14H,3-12H2,1-2H3;7-8,11-12H,5-6H2,1-4H3;2*8-9H,3-7H2,1-2H3/q3*+1;;+1;;;;/p+5
InChIKeyVVTVQLLBXJUEBW-UHFFFAOYSA-S
XLogP42.85
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms184
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002661.28
LogP ≤ 542.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-[4-(2-cyclopentylethoxy)naphthalen-1-yl]thiolan-1-ium;2,6-dibutyl-4-(2,5-dimethylthiolan-1-ium-1-yl)phenol;2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-[4-(2-cyclopentylethoxy)naphthalen-1-yl]thiolan-1-ium;2,6-dibutyl-4-(2,5-dimethylthiolan-1-ium-1-yl)phenol;2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;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-[4-(cyclohexylmethoxy)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-[4-(2-cyclopentylethoxy)naphthalen-1-yl]thiolan-1-ium;2,6-dibutyl-4-(2,5-dimethylthiolan-1-ium-1-yl)phenol;2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium (CID 161413483) is 4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-[4-(2-cyclopentylethoxy)naphthalen-1-yl]thiolan-1-ium;2,6-dibutyl-4-(2,5-dimethylthiolan-1-ium-1-yl)phenol;2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;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-[4-(cyclohexylmethoxy)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-[4-(2-cyclopentylethoxy)naphthalen-1-yl]thiolan-1-ium;2,6-dibutyl-4-(2,5-dimethylthiolan-1-ium-1-yl)phenol;2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;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-[4-(cyclohexylmethoxy)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-[4-(2-cyclopentylethoxy)naphthalen-1-yl]thiolan-1-ium;2,6-dibutyl-4-(2,5-dimethylthiolan-1-ium-1-yl)phenol;2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;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.CCCCc1cc([S+]2C(C)CCC2C)cc(CCCC)c1O.CCCCc1cc([S+]2CCCC2)cc(CCCC)c1O.Cc1cc(O)cc(C)c1[S+]1CCCCC1.Cc1cc([S+]2C(C)CCC2C)cc(C)c1O.Cc1cc([S+]2CCCCC2)cc(C)c1O.c1ccc2c([S+]3CC4C5CCC(C5)C4C3)ccc(OCC3CCCCC3)c2c1.c1ccc2c([S+]3CCCC3)ccc(OCCC3CCCC3)c2c1.
What is the InChIKey of 4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-[4-(2-cyclopentylethoxy)naphthalen-1-yl]thiolan-1-ium;2,6-dibutyl-4-(2,5-dimethylthiolan-1-ium-1-yl)phenol;2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium?
The InChIKey is VVTVQLLBXJUEBW-UHFFFAOYSA-S. The full InChI is InChI=1S/C26H33OS.C23H29OS.C21H27OS.C20H32OS.C18H23OS.C18H28OS.C14H20OS.2C13H18OS/c1-2-6-18(7-3-1)15-27-25-12-13-26(22-9-5-4-8-21(22)25)28-16-23-19-10-11-20(14-19)24(23)17-28;1-2-3-12-24-22-10-11-23(19-7-5-4-6-18(19)22)25-14-20-16-8-9-17(13-16)21(20)15-25;1-2-8-17(7-1)13-14-22-20-11-12-21(23-15-5-6-16-23)19-10-4-3-9-18(19)20;1-5-7-9-17-13-19(22-15(3)11-12-16(22)4)14-18(20(17)21)10-8-6-2;1-18(2,3)19-16-10-11-17(20-12-6-7-13-20)15-9-5-4-8-14(15)16;1-3-5-9-15-13-17(20-11-7-8-12-20)14-16(18(15)19)10-6-4-2;1-9-7-13(8-10(2)14(9)15)16-11(3)5-6-12(16)4;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/h4-5,8-9,12-13,18-20,23-24H,1-3,6-7,10-11,14-17H2;4-7,10-11,16-17,20-21H,2-3,8-9,12-15H2,1H3;3-4,9-12,17H,1-2,5-8,13-16H2;13-16H,5-12H2,1-4H3;4-5,8-11H,6-7,12-13H2,1-3H3;13-14H,3-12H2,1-2H3;7-8,11-12H,5-6H2,1-4H3;2*8-9H,3-7H2,1-2H3/q3*+1;;+1;;;;/p+5.
What are the key properties of 4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-[4-(2-cyclopentylethoxy)naphthalen-1-yl]thiolan-1-ium;2,6-dibutyl-4-(2,5-dimethylthiolan-1-ium-1-yl)phenol;2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;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-[4-(cyclohexylmethoxy)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-[4-(2-cyclopentylethoxy)naphthalen-1-yl]thiolan-1-ium;2,6-dibutyl-4-(2,5-dimethylthiolan-1-ium-1-yl)phenol;2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium has a molecular weight of 2661.28 g/mol, XLogP of 42.85, 33 rotatable bonds, 5 hydrogen bond donors, and 9 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-[4-(cyclohexylmethoxy)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-[4-(2-cyclopentylethoxy)naphthalen-1-yl]thiolan-1-ium;2,6-dibutyl-4-(2,5-dimethylthiolan-1-ium-1-yl)phenol;2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium is sourced from PubChem (CID 161413483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).