4-(2,4-dichlorobenzoyl)thiane-3,5-dione

C12H8Cl2O3S — CID 14072889

IUPAC4-(2,4-dichlorobenzoyl)thiane-3,5-dione
SMILESO=C1CSCC(=O)C1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H8Cl2O3S/c13-6-1-2-7(8(14)3-6)12(17)11-9(15)4-18-5-10(11)16/h1-3,11H,4-5H2
InChIKeyCMUCCHCIIQPNFW-UHFFFAOYSA-N
MW303.17 g/mol
LogP2.68
Rot. Bonds2

About 4-(2,4-dichlorobenzoyl)thiane-3,5-dione

4-(2,4-dichlorobenzoyl)thiane-3,5-dione (PubChem CID 14072889) has the molecular formula C12H8Cl2O3S and a molecular weight of 303.17 g/mol. Its IUPAC name is 4-(2,4-dichlorobenzoyl)thiane-3,5-dione.

Molecular Properties

Compound Name4-(2,4-dichlorobenzoyl)thiane-3,5-dione
PubChem CID14072889
Molecular FormulaC12H8Cl2O3S
Molecular Weight303.17 g/mol
Exact Mass301.96
IUPAC Name4-(2,4-dichlorobenzoyl)thiane-3,5-dione
SMILESO=C1CSCC(=O)C1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H8Cl2O3S/c13-6-1-2-7(8(14)3-6)12(17)11-9(15)4-18-5-10(11)16/h1-3,11H,4-5H2
InChIKeyCMUCCHCIIQPNFW-UHFFFAOYSA-N
XLogP2.68
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-(2,4-dichlorobenzoyl)thiane-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,4-dichlorobenzoyl)-4,6-dimethylcyclohexane-1,3-dione
CID 14749824
cyclobutyl-(2,4-dichlorophenyl)methanone
CID 24724148
3-(2,4-dichlorobenzoyl)-1H-pyridine-2,4-dione
CID 19417352
(2,4-dichlorophenyl)-(thiolan-2-yl)methanone
CID 14667238
2-(2-chlorobenzoyl)cyclohexane-1,3-dione
CID 14301628
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,4-dichlorophenyl)methanone
CID 66396102
1-(2,4-dichlorophenyl)(214C)ethanone
CID 10750217
2-(2-chloro-4-methylsulfonylbenzoyl)-5-hydroxycyclohexane-1,3-dione
CID 169451395
sodium (2,4-dichlorobenzoyl)azanide
CID 143659946
(2,4-dichlorophenyl)-(2,5-dichlorophenyl)methanone
CID 43344575
4-[(2,4-dichlorophenyl)methyl]thiolan-3-one
CID 83196907
(2,4-dichlorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671362

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorobenzoyl)thiane-3,5-dione?
The IUPAC name of 4-(2,4-dichlorobenzoyl)thiane-3,5-dione (CID 14072889) is 4-(2,4-dichlorobenzoyl)thiane-3,5-dione.
What is the SMILES notation for 4-(2,4-dichlorobenzoyl)thiane-3,5-dione?
The canonical SMILES for 4-(2,4-dichlorobenzoyl)thiane-3,5-dione is O=C1CSCC(=O)C1C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorobenzoyl)thiane-3,5-dione?
The InChIKey is CMUCCHCIIQPNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2O3S/c13-6-1-2-7(8(14)3-6)12(17)11-9(15)4-18-5-10(11)16/h1-3,11H,4-5H2.
What are the key properties of 4-(2,4-dichlorobenzoyl)thiane-3,5-dione?
4-(2,4-dichlorobenzoyl)thiane-3,5-dione has a molecular weight of 303.17 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorobenzoyl)thiane-3,5-dione is sourced from PubChem (CID 14072889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).