1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(3,5-dimethylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol

C74H93O5S5+5 — CID 158842367

About 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(3,5-dimethylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(3,5-dimethylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol (PubChem CID 158842367) has the molecular formula C74H93O5S5+5 and a molecular weight of 1222.89 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(3,5-dimethylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol.

Molecular Properties

• Compound Name: 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(3,5-dimethylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol
• PubChem CID: 158842367
• Molecular Formula: C74H93O5S5+5
• Molecular Weight: 1222.89 g/mol
• Exact Mass: 1221.56
• IUPAC Name: 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(3,5-dimethylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol
• SMILES: CCCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.Cc1cc(C)cc([S+]2CCCC2)c1.O=C(C[S+]1CCCC1)c1ccccc1.Oc1ccc([S+]2CCCCC2)c2ccccc12
• InChI: InChI=1S/C18H23OS.C17H21O2S.C15H16OS.C12H15OS.C12H17S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;16-14-8-9-15(17-10-4-1-5-11-17)13-7-3-2-6-12(13)14;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-10-7-11(2)9-12(8-10)13-5-3-4-6-13/h4-5,8-11H,2-3,6-7,12-14H2,1H3;2-3,6-9H,4-5,10-13H2,1H3;2-3,6-9H,1,4-5,10-11H2;1-3,6-7H,4-5,8-10H2;7-9H,3-6H2,1-2H3/q2*+1;;2*+1/p+1
• InChIKey: IYKFHMACVUSCLI-UHFFFAOYSA-O
• XLogP: 17.49
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1222.89
LogP ≤ 5	17.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(3,5-dimethylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol?

The IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(3,5-dimethylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol (CID 158842367) is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(3,5-dimethylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol.

What is the SMILES notation for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(3,5-dimethylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol?

The canonical SMILES for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(3,5-dimethylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol is CCCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.Cc1cc(C)cc([S+]2CCCC2)c1.O=C(C[S+]1CCCC1)c1ccccc1.Oc1ccc([S+]2CCCCC2)c2ccccc12.

What is the InChIKey of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(3,5-dimethylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol?

The InChIKey is IYKFHMACVUSCLI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23OS.C17H21O2S.C15H16OS.C12H15OS.C12H17S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;16-14-8-9-15(17-10-4-1-5-11-17)13-7-3-2-6-12(13)14;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-10-7-11(2)9-12(8-10)13-5-3-4-6-13/h4-5,8-11H,2-3,6-7,12-14H2,1H3;2-3,6-9H,4-5,10-13H2,1H3;2-3,6-9H,1,4-5,10-11H2;1-3,6-7H,4-5,8-10H2;7-9H,3-6H2,1-2H3/q2*+1;;2*+1/p+1.

What are the key properties of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(3,5-dimethylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol?

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(3,5-dimethylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol has a molecular weight of 1222.89 g/mol, XLogP of 17.49, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(3,5-dimethylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol is sourced from PubChem (CID 158842367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).