2-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone

C12H12Cl2O3S — CID 113289654

IUPAC2-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
SMILESO=C(Cc1ccc(Cl)cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H12Cl2O3S/c13-10-2-1-8(11(14)6-10)5-12(15)9-3-4-18(16,17)7-9/h1-2,6,9H,3-5,7H2
InChIKeyDETPIOVOFBYCMU-UHFFFAOYSA-N
MW307.20 g/mol
LogP2.54
Rot. Bonds3

About 2-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone

2-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone (PubChem CID 113289654) has the molecular formula C12H12Cl2O3S and a molecular weight of 307.20 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
PubChem CID113289654
Molecular FormulaC12H12Cl2O3S
Molecular Weight307.20 g/mol
Exact Mass305.99
IUPAC Name2-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
SMILESO=C(Cc1ccc(Cl)cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H12Cl2O3S/c13-10-2-1-8(11(14)6-10)5-12(15)9-3-4-18(16,17)7-9/h1-2,6,9H,3-5,7H2
InChIKeyDETPIOVOFBYCMU-UHFFFAOYSA-N
XLogP2.54
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 84925742
2-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 64904345
2-(4-chloro-3-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 107884081
1-(4-aminocyclohexyl)-2-(2,4-dichlorophenyl)ethanone
CID 116557220
2-(2,4-dichlorophenyl)-1-(thiolan-3-yl)ethanone
CID 105088261
2-(2,4-dichlorophenyl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 105088329
3-(2,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66024303
1-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105102489
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 6600431
1-(1,1-dioxothiolan-3-yl)-2-(4-iodophenyl)ethanone
CID 115336298
(2,4-dichlorophenyl)methyl-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium
CID 9196799
2-[(2,4-dichlorophenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9196797

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone?
The IUPAC name of 2-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone (CID 113289654) is 2-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone?
The canonical SMILES for 2-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone is O=C(Cc1ccc(Cl)cc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone?
The InChIKey is DETPIOVOFBYCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O3S/c13-10-2-1-8(11(14)6-10)5-12(15)9-3-4-18(16,17)7-9/h1-2,6,9H,3-5,7H2.
What are the key properties of 2-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone?
2-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone has a molecular weight of 307.20 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone is sourced from PubChem (CID 113289654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).