1-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)ethanone

C13H16O3S — CID 64904976

IUPAC1-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H16O3S/c1-10-3-2-4-11(7-10)8-13(14)12-5-6-17(15,16)9-12/h2-4,7,12H,5-6,8-9H2,1H3
InChIKeyNPYLWGVLLIWREO-UHFFFAOYSA-N
MW252.33 g/mol
LogP1.54
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)ethanone

1-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)ethanone (PubChem CID 64904976) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)ethanone
PubChem CID64904976
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H16O3S/c1-10-3-2-4-11(7-10)8-13(14)12-5-6-17(15,16)9-12/h2-4,7,12H,5-6,8-9H2,1H3
InChIKeyNPYLWGVLLIWREO-UHFFFAOYSA-N
XLogP1.54
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)ethanone with MolForge

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-2-(4-iodophenyl)ethanone
CID 115336298
2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 64904345
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 110673351
2-(4-chloro-3-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 107884081
2-(3-methylphenyl)-1-(4-propylcyclohexyl)ethanone
CID 65424823
(3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 8871781
N-[6-[(1,1-dioxothiolan-3-yl)amino]pyridazin-3-yl]-2-(3-methylphenyl)acetamide
CID 113042952
1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 64904975
methyl (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(3-methylphenyl)acetyl]amino]propanoate
CID 39884701
N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylamino]acetamide
CID 108996740
N-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-2-(3-methylphenyl)acetamide
CID 113013628
2-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 113289654

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)ethanone?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)ethanone (CID 64904976) is 1-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)ethanone.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)ethanone?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)ethanone is Cc1cccc(CC(=O)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)ethanone?
The InChIKey is NPYLWGVLLIWREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-10-3-2-4-11(7-10)8-13(14)12-5-6-17(15,16)9-12/h2-4,7,12H,5-6,8-9H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)ethanone?
1-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)ethanone has a molecular weight of 252.33 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 64904976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).