1-cyclopropyl-3-(3,4-dichloro-2-methylsulfinylphenyl)propane-1,3-dione

C13H12Cl2O3S — CID 140992618

IUPAC1-cyclopropyl-3-(3,4-dichloro-2-methylsulfinylphenyl)propane-1,3-dione
SMILESCS(=O)c1c(C(=O)CC(=O)C2CC2)ccc(Cl)c1Cl
InChIInChI=1S/C13H12Cl2O3S/c1-19(18)13-8(4-5-9(14)12(13)15)11(17)6-10(16)7-2-3-7/h4-5,7H,2-3,6H2,1H3
InChIKeyVUDVHNRTPXAVTM-UHFFFAOYSA-N
MW319.21 g/mol
LogP3.28
Rot. Bonds5

About 1-cyclopropyl-3-(3,4-dichloro-2-methylsulfinylphenyl)propane-1,3-dione

1-cyclopropyl-3-(3,4-dichloro-2-methylsulfinylphenyl)propane-1,3-dione (PubChem CID 140992618) has the molecular formula C13H12Cl2O3S and a molecular weight of 319.21 g/mol. Its IUPAC name is 1-cyclopropyl-3-(3,4-dichloro-2-methylsulfinylphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-3-(3,4-dichloro-2-methylsulfinylphenyl)propane-1,3-dione
PubChem CID140992618
Molecular FormulaC13H12Cl2O3S
Molecular Weight319.21 g/mol
Exact Mass317.99
IUPAC Name1-cyclopropyl-3-(3,4-dichloro-2-methylsulfinylphenyl)propane-1,3-dione
SMILESCS(=O)c1c(C(=O)CC(=O)C2CC2)ccc(Cl)c1Cl
InChIInChI=1S/C13H12Cl2O3S/c1-19(18)13-8(4-5-9(14)12(13)15)11(17)6-10(16)7-2-3-7/h4-5,7H,2-3,6H2,1H3
InChIKeyVUDVHNRTPXAVTM-UHFFFAOYSA-N
XLogP3.28
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-3-(3,4-dichloro-2-methylsulfinylphenyl)propane-1,3-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(3,4-dichloro-2-methylsulfinylphenyl)propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-3-(3,4-dichloro-2-methylsulfinylphenyl)propane-1,3-dione (CID 140992618) is 1-cyclopropyl-3-(3,4-dichloro-2-methylsulfinylphenyl)propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-3-(3,4-dichloro-2-methylsulfinylphenyl)propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-3-(3,4-dichloro-2-methylsulfinylphenyl)propane-1,3-dione is CS(=O)c1c(C(=O)CC(=O)C2CC2)ccc(Cl)c1Cl.
What is the InChIKey of 1-cyclopropyl-3-(3,4-dichloro-2-methylsulfinylphenyl)propane-1,3-dione?
The InChIKey is VUDVHNRTPXAVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2O3S/c1-19(18)13-8(4-5-9(14)12(13)15)11(17)6-10(16)7-2-3-7/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 1-cyclopropyl-3-(3,4-dichloro-2-methylsulfinylphenyl)propane-1,3-dione?
1-cyclopropyl-3-(3,4-dichloro-2-methylsulfinylphenyl)propane-1,3-dione has a molecular weight of 319.21 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(3,4-dichloro-2-methylsulfinylphenyl)propane-1,3-dione is sourced from PubChem (CID 140992618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).