1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one

C15H20O3S — CID 105123439

IUPAC1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
SMILESCc1cccc(C)c1CC(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C15H20O3S/c1-11-4-3-5-12(2)15(11)9-14(16)8-13-6-7-19(17,18)10-13/h3-5,13H,6-10H2,1-2H3
InChIKeyAVJFTHHTQSVRGW-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.24
Rot. Bonds4

About 1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one

1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one (PubChem CID 105123439) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
PubChem CID105123439
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
SMILESCc1cccc(C)c1CC(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C15H20O3S/c1-11-4-3-5-12(2)15(11)9-14(16)8-13-6-7-19(17,18)10-13/h3-5,13H,6-10H2,1-2H3
InChIKeyAVJFTHHTQSVRGW-UHFFFAOYSA-N
XLogP2.24
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105135759
1-(1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylpropan-2-one
CID 105087928
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184586
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184590
(2-methylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate
CID 5069545
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 9374171
1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one
CID 105080030
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735418
1-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 105092966
1-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105102489
ethyl 2-(N-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,6-dimethylanilino)propanoate
CID 171977536
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylphenoxy)propanehydrazide
CID 8939011

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one (CID 105123439) is 1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one is Cc1cccc(C)c1CC(=O)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one?
The InChIKey is AVJFTHHTQSVRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-11-4-3-5-12(2)15(11)9-14(16)8-13-6-7-19(17,18)10-13/h3-5,13H,6-10H2,1-2H3.
What are the key properties of 1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one?
1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one has a molecular weight of 280.39 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one is sourced from PubChem (CID 105123439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).