2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium;1-[4-(2-ethoxyethyl)naphthalen-1-yl]thiolan-1-ium;4-[4-(2-ethoxyethyl)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-(4-methylnaphthalen-1-yl)thiolan-1-ium

C134H184O7S8+8 — CID 157326460

IUPAC2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium;1-[4-(2-ethoxyethyl)naphthalen-1-yl]thiolan-1-ium;4-[4-(2-ethoxyethyl)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-(4-methylnaphthalen-1-yl)thiolan-1-ium
SMILESCCCCc1cc([S+]2CCCC2)cc(CCCC)c1O.CCOCCc1ccc([S+]2CC3C4CCC(C4)C3C2)c2ccccc12.CCOCCc1ccc([S+]2CCCC2)c2ccccc12.CCOCCc1ccc([S+]2CCCC2C(C)C)c2ccccc12.Cc1cc([S+]2C(C)CCC2C)cc(C)c1O.Cc1cc([S+]2CCCC2)cc(C)c1O.Cc1cc([S+]2CCCC2C)cc(C)c1O.Cc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/C23H29OS.C21H29OS.C18H23OS.C18H28OS.C15H17S.C14H20OS.C13H18OS.C12H16OS/c1-2-24-12-11-16-9-10-23(20-6-4-3-5-19(16)20)25-14-21-17-7-8-18(13-17)22(21)15-25;1-4-22-14-13-17-11-12-21(19-9-6-5-8-18(17)19)23-15-7-10-20(23)16(2)3;1-2-19-12-11-15-9-10-18(20-13-5-6-14-20)17-8-4-3-7-16(15)17;1-3-5-9-15-13-17(20-11-7-8-12-20)14-16(18(15)19)10-6-4-2;1-12-8-9-15(16-10-4-5-11-16)14-7-3-2-6-13(12)14;1-9-7-13(8-10(2)14(9)15)16-11(3)5-6-12(16)4;1-9-7-12(8-10(2)13(9)14)15-6-4-5-11(15)3;1-9-7-11(8-10(2)12(9)13)14-5-3-4-6-14/h3-6,9-10,17-18,21-22H,2,7-8,11-15H2,1H3;5-6,8-9,11-12,16,20H,4,7,10,13-15H2,1-3H3;3-4,7-10H,2,5-6,11-14H2,1H3;13-14H,3-12H2,1-2H3;2-3,6-9H,4-5,10-11H2,1H3;7-8,11-12H,5-6H2,1-4H3;7-8,11H,4-6H2,1-3H3;7-8H,3-6H2,1-2H3/q3*+1;;+1;;;/p+4
InChIKeyBETYOPKRXSVIAG-UHFFFAOYSA-R
MW2163.47 g/mol
LogP32.75
Rot. Bonds27

About 2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium;1-[4-(2-ethoxyethyl)naphthalen-1-yl]thiolan-1-ium;4-[4-(2-ethoxyethyl)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-(4-methylnaphthalen-1-yl)thiolan-1-ium

2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium;1-[4-(2-ethoxyethyl)naphthalen-1-yl]thiolan-1-ium;4-[4-(2-ethoxyethyl)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-(4-methylnaphthalen-1-yl)thiolan-1-ium (PubChem CID 157326460) has the molecular formula C134H184O7S8+8 and a molecular weight of 2163.47 g/mol. Its IUPAC name is 2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium;1-[4-(2-ethoxyethyl)naphthalen-1-yl]thiolan-1-ium;4-[4-(2-ethoxyethyl)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-(4-methylnaphthalen-1-yl)thiolan-1-ium.

Molecular Properties

Compound Name2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium;1-[4-(2-ethoxyethyl)naphthalen-1-yl]thiolan-1-ium;4-[4-(2-ethoxyethyl)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-(4-methylnaphthalen-1-yl)thiolan-1-ium
PubChem CID157326460
Molecular FormulaC134H184O7S8+8
Molecular Weight2163.47 g/mol
Exact Mass2161.18
IUPAC Name2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium;1-[4-(2-ethoxyethyl)naphthalen-1-yl]thiolan-1-ium;4-[4-(2-ethoxyethyl)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-(4-methylnaphthalen-1-yl)thiolan-1-ium
SMILESCCCCc1cc([S+]2CCCC2)cc(CCCC)c1O.CCOCCc1ccc([S+]2CC3C4CCC(C4)C3C2)c2ccccc12.CCOCCc1ccc([S+]2CCCC2)c2ccccc12.CCOCCc1ccc([S+]2CCCC2C(C)C)c2ccccc12.Cc1cc([S+]2C(C)CCC2C)cc(C)c1O.Cc1cc([S+]2CCCC2)cc(C)c1O.Cc1cc([S+]2CCCC2C)cc(C)c1O.Cc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/C23H29OS.C21H29OS.C18H23OS.C18H28OS.C15H17S.C14H20OS.C13H18OS.C12H16OS/c1-2-24-12-11-16-9-10-23(20-6-4-3-5-19(16)20)25-14-21-17-7-8-18(13-17)22(21)15-25;1-4-22-14-13-17-11-12-21(19-9-6-5-8-18(17)19)23-15-7-10-20(23)16(2)3;1-2-19-12-11-15-9-10-18(20-13-5-6-14-20)17-8-4-3-7-16(15)17;1-3-5-9-15-13-17(20-11-7-8-12-20)14-16(18(15)19)10-6-4-2;1-12-8-9-15(16-10-4-5-11-16)14-7-3-2-6-13(12)14;1-9-7-13(8-10(2)14(9)15)16-11(3)5-6-12(16)4;1-9-7-12(8-10(2)13(9)14)15-6-4-5-11(15)3;1-9-7-11(8-10(2)12(9)13)14-5-3-4-6-14/h3-6,9-10,17-18,21-22H,2,7-8,11-15H2,1H3;5-6,8-9,11-12,16,20H,4,7,10,13-15H2,1-3H3;3-4,7-10H,2,5-6,11-14H2,1H3;13-14H,3-12H2,1-2H3;2-3,6-9H,4-5,10-11H2,1H3;7-8,11-12H,5-6H2,1-4H3;7-8,11H,4-6H2,1-3H3;7-8H,3-6H2,1-2H3/q3*+1;;+1;;;/p+4
InChIKeyBETYOPKRXSVIAG-UHFFFAOYSA-R
XLogP32.75
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms149
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002163.47
LogP ≤ 532.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium;1-[4-(2-ethoxyethyl)naphthalen-1-yl]thiolan-1-ium;4-[4-(2-ethoxyethyl)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-(4-methylnaphthalen-1-yl)thiolan-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium;1-[4-(2-ethoxyethyl)naphthalen-1-yl]thiolan-1-ium;4-[4-(2-ethoxyethyl)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-(4-methylnaphthalen-1-yl)thiolan-1-ium?
The IUPAC name of 2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium;1-[4-(2-ethoxyethyl)naphthalen-1-yl]thiolan-1-ium;4-[4-(2-ethoxyethyl)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-(4-methylnaphthalen-1-yl)thiolan-1-ium (CID 157326460) is 2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium;1-[4-(2-ethoxyethyl)naphthalen-1-yl]thiolan-1-ium;4-[4-(2-ethoxyethyl)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-(4-methylnaphthalen-1-yl)thiolan-1-ium.
What is the SMILES notation for 2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium;1-[4-(2-ethoxyethyl)naphthalen-1-yl]thiolan-1-ium;4-[4-(2-ethoxyethyl)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-(4-methylnaphthalen-1-yl)thiolan-1-ium?
The canonical SMILES for 2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium;1-[4-(2-ethoxyethyl)naphthalen-1-yl]thiolan-1-ium;4-[4-(2-ethoxyethyl)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-(4-methylnaphthalen-1-yl)thiolan-1-ium is CCCCc1cc([S+]2CCCC2)cc(CCCC)c1O.CCOCCc1ccc([S+]2CC3C4CCC(C4)C3C2)c2ccccc12.CCOCCc1ccc([S+]2CCCC2)c2ccccc12.CCOCCc1ccc([S+]2CCCC2C(C)C)c2ccccc12.Cc1cc([S+]2C(C)CCC2C)cc(C)c1O.Cc1cc([S+]2CCCC2)cc(C)c1O.Cc1cc([S+]2CCCC2C)cc(C)c1O.Cc1ccc([S+]2CCCC2)c2ccccc12.
What is the InChIKey of 2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium;1-[4-(2-ethoxyethyl)naphthalen-1-yl]thiolan-1-ium;4-[4-(2-ethoxyethyl)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-(4-methylnaphthalen-1-yl)thiolan-1-ium?
The InChIKey is BETYOPKRXSVIAG-UHFFFAOYSA-R. The full InChI is InChI=1S/C23H29OS.C21H29OS.C18H23OS.C18H28OS.C15H17S.C14H20OS.C13H18OS.C12H16OS/c1-2-24-12-11-16-9-10-23(20-6-4-3-5-19(16)20)25-14-21-17-7-8-18(13-17)22(21)15-25;1-4-22-14-13-17-11-12-21(19-9-6-5-8-18(17)19)23-15-7-10-20(23)16(2)3;1-2-19-12-11-15-9-10-18(20-13-5-6-14-20)17-8-4-3-7-16(15)17;1-3-5-9-15-13-17(20-11-7-8-12-20)14-16(18(15)19)10-6-4-2;1-12-8-9-15(16-10-4-5-11-16)14-7-3-2-6-13(12)14;1-9-7-13(8-10(2)14(9)15)16-11(3)5-6-12(16)4;1-9-7-12(8-10(2)13(9)14)15-6-4-5-11(15)3;1-9-7-11(8-10(2)12(9)13)14-5-3-4-6-14/h3-6,9-10,17-18,21-22H,2,7-8,11-15H2,1H3;5-6,8-9,11-12,16,20H,4,7,10,13-15H2,1-3H3;3-4,7-10H,2,5-6,11-14H2,1H3;13-14H,3-12H2,1-2H3;2-3,6-9H,4-5,10-11H2,1H3;7-8,11-12H,5-6H2,1-4H3;7-8,11H,4-6H2,1-3H3;7-8H,3-6H2,1-2H3/q3*+1;;+1;;;/p+4.
What are the key properties of 2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium;1-[4-(2-ethoxyethyl)naphthalen-1-yl]thiolan-1-ium;4-[4-(2-ethoxyethyl)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-(4-methylnaphthalen-1-yl)thiolan-1-ium?
2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium;1-[4-(2-ethoxyethyl)naphthalen-1-yl]thiolan-1-ium;4-[4-(2-ethoxyethyl)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-(4-methylnaphthalen-1-yl)thiolan-1-ium has a molecular weight of 2163.47 g/mol, XLogP of 32.75, 27 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium;1-[4-(2-ethoxyethyl)naphthalen-1-yl]thiolan-1-ium;4-[4-(2-ethoxyethyl)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-(4-methylnaphthalen-1-yl)thiolan-1-ium is sourced from PubChem (CID 157326460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).