1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-cyclohexyloxynaphthalen-1-yl)thian-1-ium;1-(4-cyclopentyloxynaphthalen-1-yl)thian-1-ium;[4-(thian-1-ium-1-yl)naphthalen-1-yl] acetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium

C94H114F3O6S5+5 — CID 157196513

About 1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-cyclohexyloxynaphthalen-1-yl)thian-1-ium;1-(4-cyclopentyloxynaphthalen-1-yl)thian-1-ium;[4-(thian-1-ium-1-yl)naphthalen-1-yl] acetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium

1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-cyclohexyloxynaphthalen-1-yl)thian-1-ium;1-(4-cyclopentyloxynaphthalen-1-yl)thian-1-ium;[4-(thian-1-ium-1-yl)naphthalen-1-yl] acetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium (PubChem CID 157196513) has the molecular formula C94H114F3O6S5+5 and a molecular weight of 1557.27 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-cyclohexyloxynaphthalen-1-yl)thian-1-ium;1-(4-cyclopentyloxynaphthalen-1-yl)thian-1-ium;[4-(thian-1-ium-1-yl)naphthalen-1-yl] acetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium.

Molecular Properties

• Compound Name: 1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-cyclohexyloxynaphthalen-1-yl)thian-1-ium;1-(4-cyclopentyloxynaphthalen-1-yl)thian-1-ium;[4-(thian-1-ium-1-yl)naphthalen-1-yl] acetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium
• PubChem CID: 157196513
• Molecular Formula: C94H114F3O6S5+5
• Molecular Weight: 1557.27 g/mol
• Exact Mass: 1555.71
• IUPAC Name: 1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-cyclohexyloxynaphthalen-1-yl)thian-1-ium;1-(4-cyclopentyloxynaphthalen-1-yl)thian-1-ium;[4-(thian-1-ium-1-yl)naphthalen-1-yl] acetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium
• SMILES: CC(=O)Oc1ccc([S+]2CCCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCCC2)c2ccccc12.c1ccc2c([S+]3CCCCC3)ccc(OC3CCCC3)c2c1.c1ccc2c([S+]3CCCCC3)ccc(OC3CCCCC3)c2c1
• InChI: InChI=1S/C21H27OS.C20H25OS.C19H25OS.C17H18F3OS.C17H19O2S/c1-3-9-17(10-4-1)22-20-13-14-21(23-15-7-2-8-16-23)19-12-6-5-11-18(19)20;1-6-14-22(15-7-1)20-13-12-19(21-16-8-2-3-9-16)17-10-4-5-11-18(17)20;1-2-3-13-20-18-11-12-19(21-14-7-4-8-15-21)17-10-6-5-9-16(17)18;18-17(19,20)12-21-15-8-9-16(22-10-4-1-5-11-22)14-7-3-2-6-13(14)15;1-13(18)19-16-9-10-17(20-11-5-2-6-12-20)15-8-4-3-7-14(15)16/h5-6,11-14,17H,1-4,7-10,15-16H2;4-5,10-13,16H,1-3,6-9,14-15H2;5-6,9-12H,2-4,7-8,13-15H2,1H3;2-3,6-9H,1,4-5,10-12H2;3-4,7-10H,2,5-6,11-12H2,1H3/q5*+1
• InChIKey: AQHSMHAGFPCCIH-UHFFFAOYSA-N
• XLogP: 25.08
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1557.27
LogP ≤ 5	25.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-cyclohexyloxynaphthalen-1-yl)thian-1-ium;1-(4-cyclopentyloxynaphthalen-1-yl)thian-1-ium;[4-(thian-1-ium-1-yl)naphthalen-1-yl] acetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium?

The IUPAC name of 1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-cyclohexyloxynaphthalen-1-yl)thian-1-ium;1-(4-cyclopentyloxynaphthalen-1-yl)thian-1-ium;[4-(thian-1-ium-1-yl)naphthalen-1-yl] acetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium (CID 157196513) is 1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-cyclohexyloxynaphthalen-1-yl)thian-1-ium;1-(4-cyclopentyloxynaphthalen-1-yl)thian-1-ium;[4-(thian-1-ium-1-yl)naphthalen-1-yl] acetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium.

What is the SMILES notation for 1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-cyclohexyloxynaphthalen-1-yl)thian-1-ium;1-(4-cyclopentyloxynaphthalen-1-yl)thian-1-ium;[4-(thian-1-ium-1-yl)naphthalen-1-yl] acetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium?

The canonical SMILES for 1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-cyclohexyloxynaphthalen-1-yl)thian-1-ium;1-(4-cyclopentyloxynaphthalen-1-yl)thian-1-ium;[4-(thian-1-ium-1-yl)naphthalen-1-yl] acetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium is CC(=O)Oc1ccc([S+]2CCCCC2)c2ccccc12.CCCCOc1ccc([S+]2CCCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCCC2)c2ccccc12.c1ccc2c([S+]3CCCCC3)ccc(OC3CCCC3)c2c1.c1ccc2c([S+]3CCCCC3)ccc(OC3CCCCC3)c2c1.

What is the InChIKey of 1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-cyclohexyloxynaphthalen-1-yl)thian-1-ium;1-(4-cyclopentyloxynaphthalen-1-yl)thian-1-ium;[4-(thian-1-ium-1-yl)naphthalen-1-yl] acetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium?

The InChIKey is AQHSMHAGFPCCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27OS.C20H25OS.C19H25OS.C17H18F3OS.C17H19O2S/c1-3-9-17(10-4-1)22-20-13-14-21(23-15-7-2-8-16-23)19-12-6-5-11-18(19)20;1-6-14-22(15-7-1)20-13-12-19(21-16-8-2-3-9-16)17-10-4-5-11-18(17)20;1-2-3-13-20-18-11-12-19(21-14-7-4-8-15-21)17-10-6-5-9-16(17)18;18-17(19,20)12-21-15-8-9-16(22-10-4-1-5-11-22)14-7-3-2-6-13(14)15;1-13(18)19-16-9-10-17(20-11-5-2-6-12-20)15-8-4-3-7-14(15)16/h5-6,11-14,17H,1-4,7-10,15-16H2;4-5,10-13,16H,1-3,6-9,14-15H2;5-6,9-12H,2-4,7-8,13-15H2,1H3;2-3,6-9H,1,4-5,10-12H2;3-4,7-10H,2,5-6,11-12H2,1H3/q5*+1.

What are the key properties of 1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-cyclohexyloxynaphthalen-1-yl)thian-1-ium;1-(4-cyclopentyloxynaphthalen-1-yl)thian-1-ium;[4-(thian-1-ium-1-yl)naphthalen-1-yl] acetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium?

1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-cyclohexyloxynaphthalen-1-yl)thian-1-ium;1-(4-cyclopentyloxynaphthalen-1-yl)thian-1-ium;[4-(thian-1-ium-1-yl)naphthalen-1-yl] acetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium has a molecular weight of 1557.27 g/mol, XLogP of 25.08, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-cyclohexyloxynaphthalen-1-yl)thian-1-ium;1-(4-cyclopentyloxynaphthalen-1-yl)thian-1-ium;[4-(thian-1-ium-1-yl)naphthalen-1-yl] acetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium is sourced from PubChem (CID 157196513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).