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

C17H22O5S — CID 8736098

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
SMILESCc1cc(C)c(C(=O)COC(=O)C[C@H]2CCS(=O)(=O)C2)cc1C
InChIInChI=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
InChIKeyOROWDIJEUDSFSQ-CQSZACIVSA-N
MW338.43 g/mol
LogP2.16
Rot. Bonds5

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 CID8736098
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
SMILESCc1cc(C)c(C(=O)COC(=O)C[C@H]2CCS(=O)(=O)C2)cc1C
InChIInChI=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
InChIKeyOROWDIJEUDSFSQ-CQSZACIVSA-N
XLogP2.16
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736251
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 105127199
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735418
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736814
methyl 3-[[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
CID 8736115
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736101
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55405353
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 9134794
(2-methylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate
CID 5069545
2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102757296
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736405
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735649

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).