[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] acetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate

C121H131F6O14S7+7 — CID 158295029

About [4-(thian-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] acetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate

[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] acetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate (PubChem CID 158295029) has the molecular formula C121H131F6O14S7+7 and a molecular weight of 2147.82 g/mol. Its IUPAC name is [4-(thian-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] acetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-(thian-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] acetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 158295029
• Molecular Formula: C121H131F6O14S7+7
• Molecular Weight: 2147.82 g/mol
• Exact Mass: 2145.74
• IUPAC Name: [4-(thian-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] acetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate
• SMILES: CC(=O)Oc1ccc([S+]2CCCC2)c2ccccc12.CC(C)C(=O)Oc1ccc([S+]2CCCC2)c2ccccc12.CC(C)C(=O)Oc1ccc([S+]2CCCCC2)c2ccccc12.CCC(=O)Oc1ccc([S+]2CCCC2)c2ccccc12.CCC(=O)Oc1ccc([S+]2CCCCC2)c2ccccc12.O=C(Oc1ccc([S+]2CCCC2)c2ccccc12)C(F)(F)F.O=C(Oc1ccc([S+]2CCCCC2)c2ccccc12)C(F)(F)F
• InChI: InChI=1S/C19H23O2S.2C18H21O2S.C17H16F3O2S.C17H19O2S.C16H14F3O2S.C16H17O2S/c1-14(2)19(20)21-17-10-11-18(22-12-6-3-7-13-22)16-9-5-4-8-15(16)17;1-13(2)18(19)20-16-9-10-17(21-11-5-6-12-21)15-8-4-3-7-14(15)16;1-2-18(19)20-16-10-11-17(21-12-6-3-7-13-21)15-9-5-4-8-14(15)16;18-17(19,20)16(21)22-14-8-9-15(23-10-4-1-5-11-23)13-7-3-2-6-12(13)14;1-2-17(18)19-15-9-10-16(20-11-5-6-12-20)14-8-4-3-7-13(14)15;17-16(18,19)15(20)21-13-7-8-14(22-9-3-4-10-22)12-6-2-1-5-11(12)13;1-12(17)18-15-8-9-16(19-10-4-5-11-19)14-7-3-2-6-13(14)15/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3;3-4,7-10,13H,5-6,11-12H2,1-2H3;4-5,8-11H,2-3,6-7,12-13H2,1H3;2-3,6-9H,1,4-5,10-11H2;3-4,7-10H,2,5-6,11-12H2,1H3;1-2,5-8H,3-4,9-10H2;2-3,6-9H,4-5,10-11H2,1H3/q7*+1
• InChIKey: GLUQSXLTJOPMQT-UHFFFAOYSA-N
• XLogP: 29.06
• TPSA: 184.10 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2147.82
LogP ≤ 5	29.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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 [4-(thian-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] acetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-(thian-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] acetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate (CID 158295029) is [4-(thian-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] acetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-(thian-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] acetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-(thian-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] acetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate is CC(=O)Oc1ccc([S+]2CCCC2)c2ccccc12.CC(C)C(=O)Oc1ccc([S+]2CCCC2)c2ccccc12.CC(C)C(=O)Oc1ccc([S+]2CCCCC2)c2ccccc12.CCC(=O)Oc1ccc([S+]2CCCC2)c2ccccc12.CCC(=O)Oc1ccc([S+]2CCCCC2)c2ccccc12.O=C(Oc1ccc([S+]2CCCC2)c2ccccc12)C(F)(F)F.O=C(Oc1ccc([S+]2CCCCC2)c2ccccc12)C(F)(F)F.

What is the InChIKey of [4-(thian-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] acetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is GLUQSXLTJOPMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23O2S.2C18H21O2S.C17H16F3O2S.C17H19O2S.C16H14F3O2S.C16H17O2S/c1-14(2)19(20)21-17-10-11-18(22-12-6-3-7-13-22)16-9-5-4-8-15(16)17;1-13(2)18(19)20-16-9-10-17(21-11-5-6-12-21)15-8-4-3-7-14(15)16;1-2-18(19)20-16-10-11-17(21-12-6-3-7-13-21)15-9-5-4-8-14(15)16;18-17(19,20)16(21)22-14-8-9-15(23-10-4-1-5-11-23)13-7-3-2-6-12(13)14;1-2-17(18)19-15-9-10-16(20-11-5-6-12-20)14-8-4-3-7-13(14)15;17-16(18,19)15(20)21-13-7-8-14(22-9-3-4-10-22)12-6-2-1-5-11(12)13;1-12(17)18-15-8-9-16(19-10-4-5-11-19)14-7-3-2-6-13(14)15/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3;3-4,7-10,13H,5-6,11-12H2,1-2H3;4-5,8-11H,2-3,6-7,12-13H2,1H3;2-3,6-9H,1,4-5,10-11H2;3-4,7-10H,2,5-6,11-12H2,1H3;1-2,5-8H,3-4,9-10H2;2-3,6-9H,4-5,10-11H2,1H3/q7*+1.

What are the key properties of [4-(thian-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] acetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate?

[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] acetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 2147.82 g/mol, XLogP of 29.06, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(thian-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] acetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 158295029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).