2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanone

C15H20O4S — CID 105127199

IUPAC2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanone
SMILESCOc1cc(C)c(C(=O)CC2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C15H20O4S/c1-10-7-15(19-3)11(2)6-13(10)14(16)8-12-4-5-20(17,18)9-12/h6-7,12H,4-5,8-9H2,1-3H3
InChIKeyONOYWRZXJDCVOY-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.32
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanone

2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanone (PubChem CID 105127199) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanone
PubChem CID105127199
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanone
SMILESCOc1cc(C)c(C(=O)CC2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C15H20O4S/c1-10-7-15(19-3)11(2)6-13(10)14(16)8-12-4-5-20(17,18)9-12/h6-7,12H,4-5,8-9H2,1-3H3
InChIKeyONOYWRZXJDCVOY-UHFFFAOYSA-N
XLogP2.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736098
2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102757296
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]acetamide
CID 8869317
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine
CID 105179040
3-cyclohexyl-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one
CID 115797651
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736251
1-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 105085993
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-3-(3,4,5-trimethoxyphenyl)propanehydrazide
CID 46463707
2-(1,1-dioxothiolan-3-yl)-1-(3-methylthiophen-2-yl)ethanone
CID 105115818
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methoxy-4-methylsulfanylbenzohydrazide
CID 8938735
(2-methylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate
CID 5069545
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione
CID 94686157

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanone?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanone (CID 105127199) is 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanone.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanone?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanone is COc1cc(C)c(C(=O)CC2CCS(=O)(=O)C2)cc1C.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanone?
The InChIKey is ONOYWRZXJDCVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-10-7-15(19-3)11(2)6-13(10)14(16)8-12-4-5-20(17,18)9-12/h6-7,12H,4-5,8-9H2,1-3H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanone?
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanone has a molecular weight of 296.39 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanone is sourced from PubChem (CID 105127199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).