[2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate

C₂₃H₂₈O₃S — CID 7596412

About [2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate

[2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (PubChem CID 7596412) has the molecular formula C₂₃H₂₈O₃S and a molecular weight of 384.54 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.

Molecular Properties

• Compound Name: [2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
• PubChem CID: 7596412
• Molecular Formula: C₂₃H₂₈O₃S
• Molecular Weight: 384.54 g/mol
• Exact Mass: 384.18
• IUPAC Name: [2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
• SMILES: O=C(CSc1ccc2c(c1)CCC2)OCC(=O)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C23H28O3S/c24-21(23-10-15-6-16(11-23)8-17(7-15)12-23)13-26-22(25)14-27-20-5-4-18-2-1-3-19(18)9-20/h4-5,9,15-17H,1-3,6-8,10-14H2
• InChIKey: GHIWTAWAKQULCR-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 43.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.54
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?

The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (CID 7596412) is [2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.

What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?

The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is O=C(CSc1ccc2c(c1)CCC2)OCC(=O)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?

The InChIKey is GHIWTAWAKQULCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3S/c24-21(23-10-15-6-16(11-23)8-17(7-15)12-23)13-26-22(25)14-27-20-5-4-18-2-1-3-19(18)9-20/h4-5,9,15-17H,1-3,6-8,10-14H2.

What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?

[2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate has a molecular weight of 384.54 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is sourced from PubChem (CID 7596412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 7596412 — identifiers, structure, computed properties (public domain)

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