1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;ethyl-[4-(4-phenylpiperazin-1-yl)butylsulfonyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene

C126H178N10O7S7+2 — CID 158491325

About 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;ethyl-[4-(4-phenylpiperazin-1-yl)butylsulfonyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;ethyl-[4-(4-phenylpiperazin-1-yl)butylsulfonyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene (PubChem CID 158491325) has the molecular formula C126H178N10O7S7+2 and a molecular weight of 2169.34 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;ethyl-[4-(4-phenylpiperazin-1-yl)butylsulfonyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene.

Molecular Properties

• Compound Name: 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;ethyl-[4-(4-phenylpiperazin-1-yl)butylsulfonyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene
• PubChem CID: 158491325
• Molecular Formula: C126H178N10O7S7+2
• Molecular Weight: 2169.34 g/mol
• Exact Mass: 2167.19
• IUPAC Name: 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;ethyl-[4-(4-phenylpiperazin-1-yl)butylsulfonyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene
• SMILES: CC(C)(C)c1ccc([S+]2CCCC2)cc1.CCCCCN1CCN(C)CC1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CC[N-]CCCCCN1CCC(N2CCCCC2)CC1.CC[N-]S(=O)(=O)CCCCN1CCN(c2ccccc2)CC1.C[S+](c1ccccc1)c1ccccc1.O=C(O)c1cccnc1.O=C([O-])C1CCNCC1.c1ccc(-[s+]2ccc3ccccc32)cc1.c1ccc2c([S+]3CCCC3)csc2c1
• InChI: InChI=1S/C18H23OS.C17H34N3.C16H26N3O2S.C14H11S.C14H21S.C13H13S.C12H13S2.C10H22N2.C6H11NO2.C6H5NO2/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-2-18-11-5-3-6-12-19-15-9-17(10-16-19)20-13-7-4-8-14-20;1-2-17-22(20,21)15-7-6-10-18-11-13-19(14-12-18)16-8-4-3-5-9-16;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-2-6-11-10(5-1)12(9-13-11)14-7-3-4-8-14;1-3-4-5-6-12-9-7-11(2)8-10-12;8-6(9)5-1-3-7-4-2-5;8-6(9)5-2-1-3-7-4-5/h4-5,8-11H,2-3,6-7,12-14H2,1H3;17H,2-16H2,1H3;3-5,8-9H,2,6-7,10-15H2,1H3;1-11H;6-9H,4-5,10-11H2,1-3H3;2-11H,1H3;1-2,5-6,9H,3-4,7-8H2;3-10H2,1-2H3;5,7H,1-4H2,(H,8,9);1-4H,(H,8,9)/q+1;2*-1;4*+1;;;/p-1
• InChIKey: HISQGBVVWOAOGN-UHFFFAOYSA-M
• XLogP: 26.90
• TPSA: 193.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2169.34
LogP ≤ 5	26.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;ethyl-[4-(4-phenylpiperazin-1-yl)butylsulfonyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene?

The IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;ethyl-[4-(4-phenylpiperazin-1-yl)butylsulfonyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene (CID 158491325) is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;ethyl-[4-(4-phenylpiperazin-1-yl)butylsulfonyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene.

What is the SMILES notation for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;ethyl-[4-(4-phenylpiperazin-1-yl)butylsulfonyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene?

The canonical SMILES for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;ethyl-[4-(4-phenylpiperazin-1-yl)butylsulfonyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene is CC(C)(C)c1ccc([S+]2CCCC2)cc1.CCCCCN1CCN(C)CC1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.CC[N-]CCCCCN1CCC(N2CCCCC2)CC1.CC[N-]S(=O)(=O)CCCCN1CCN(c2ccccc2)CC1.C[S+](c1ccccc1)c1ccccc1.O=C(O)c1cccnc1.O=C([O-])C1CCNCC1.c1ccc(-[s+]2ccc3ccccc32)cc1.c1ccc2c([S+]3CCCC3)csc2c1.

What is the InChIKey of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;ethyl-[4-(4-phenylpiperazin-1-yl)butylsulfonyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene?

The InChIKey is HISQGBVVWOAOGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23OS.C17H34N3.C16H26N3O2S.C14H11S.C14H21S.C13H13S.C12H13S2.C10H22N2.C6H11NO2.C6H5NO2/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-2-18-11-5-3-6-12-19-15-9-17(10-16-19)20-13-7-4-8-14-20;1-2-17-22(20,21)15-7-6-10-18-11-13-19(14-12-18)16-8-4-3-5-9-16;1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-2-6-11-10(5-1)12(9-13-11)14-7-3-4-8-14;1-3-4-5-6-12-9-7-11(2)8-10-12;8-6(9)5-1-3-7-4-2-5;8-6(9)5-2-1-3-7-4-5/h4-5,8-11H,2-3,6-7,12-14H2,1H3;17H,2-16H2,1H3;3-5,8-9H,2,6-7,10-15H2,1H3;1-11H;6-9H,4-5,10-11H2,1-3H3;2-11H,1H3;1-2,5-6,9H,3-4,7-8H2;3-10H2,1-2H3;5,7H,1-4H2,(H,8,9);1-4H,(H,8,9)/q+1;2*-1;4*+1;;;/p-1.

What are the key properties of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;ethyl-[4-(4-phenylpiperazin-1-yl)butylsulfonyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene?

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;ethyl-[4-(4-phenylpiperazin-1-yl)butylsulfonyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene has a molecular weight of 2169.34 g/mol, XLogP of 26.90, 32 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;ethyl-[4-(4-phenylpiperazin-1-yl)butylsulfonyl]azanide;ethyl-[5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]azanide;methyl(diphenyl)sulfanium;1-methyl-4-pentylpiperazine;1-phenyl-1-benzothiophen-1-ium;piperidine-4-carboxylate;pyridine-3-carboxylic acid;3-(thiolan-1-ium-1-yl)-1-benzothiophene is sourced from PubChem (CID 158491325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).