[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate

C₁₇H₂₂O₅S — CID 8736098

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 8736098) has the molecular formula C₁₇H₂₂O₅S and a molecular weight of 338.43 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

• Compound Name: [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
• PubChem CID: 8736098
• Molecular Formula: C₁₇H₂₂O₅S
• Molecular Weight: 338.43 g/mol
• Exact Mass: 338.12
• IUPAC Name: [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
• SMILES: Cc1cc(C)c(C(=O)COC(=O)C[C@H]2CCS(=O)(=O)C2)cc1C
• InChI: InChI=1S/C17H22O5S/c1-11-6-13(3)15(7-12(11)2)16(18)9-22-17(19)8-14-4-5-23(20,21)10-14/h6-7,14H,4-5,8-10H2,1-3H3/t14-/m1/s1
• InChIKey: OROWDIJEUDSFSQ-CQSZACIVSA-N
• XLogP: 2.16
• TPSA: 77.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.43
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?

The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (CID 8736098) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate.

What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?

The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate is Cc1cc(C)c(C(=O)COC(=O)C[C@H]2CCS(=O)(=O)C2)cc1C.

What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?

The InChIKey is OROWDIJEUDSFSQ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22O5S/c1-11-6-13(3)15(7-12(11)2)16(18)9-22-17(19)8-14-4-5-23(20,21)10-14/h6-7,14H,4-5,8-10H2,1-3H3/t14-/m1/s1.

What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 338.43 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 8736098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8736098 — identifiers, structure, computed properties (public domain)

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