2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate

C45H54O4S2+2 — CID 163490091

About 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate

2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate (PubChem CID 163490091) has the molecular formula C45H54O4S2+2 and a molecular weight of 723.06 g/mol. Its IUPAC name is 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate.

Molecular Properties

• Compound Name: 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate
• PubChem CID: 163490091
• Molecular Formula: C45H54O4S2+2
• Molecular Weight: 723.06 g/mol
• Exact Mass: 722.35
• IUPAC Name: 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate
• SMILES: COC(=O)CCc1ccc([S+]2CCCC2)c2ccccc12.O=C(CCc1ccc([S+]2CCCC2)c2ccccc12)OC1C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C27H33O2S.C18H21O2S/c28-26(29-27-21-14-18-13-19(16-21)17-22(27)15-18)10-8-20-7-9-25(30-11-3-4-12-30)24-6-2-1-5-23(20)24;1-20-18(19)11-9-14-8-10-17(21-12-4-5-13-21)16-7-3-2-6-15(14)16/h1-2,5-7,9,18-19,21-22,27H,3-4,8,10-17H2;2-3,6-8,10H,4-5,9,11-13H2,1H3/q2*+1
• InChIKey: CLVVWUBNWOLZNK-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.06
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate?

The IUPAC name of 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate (CID 163490091) is 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate.

What is the SMILES notation for 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate?

The canonical SMILES for 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate is COC(=O)CCc1ccc([S+]2CCCC2)c2ccccc12.O=C(CCc1ccc([S+]2CCCC2)c2ccccc12)OC1C2CC3CC(C2)CC1C3.

What is the InChIKey of 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate?

The InChIKey is CLVVWUBNWOLZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33O2S.C18H21O2S/c28-26(29-27-21-14-18-13-19(16-21)17-22(27)15-18)10-8-20-7-9-25(30-11-3-4-12-30)24-6-2-1-5-23(20)24;1-20-18(19)11-9-14-8-10-17(21-12-4-5-13-21)16-7-3-2-6-15(14)16/h1-2,5-7,9,18-19,21-22,27H,3-4,8,10-17H2;2-3,6-8,10H,4-5,9,11-13H2,1H3/q2*+1.

What are the key properties of 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate?

2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate has a molecular weight of 723.06 g/mol, XLogP of 9.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate;methyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate is sourced from PubChem (CID 163490091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).