3,4-dichloro-1λ6-thiolane-1,1-dione

• ChemBase ID: 121943
• Molecular Formular: C4H6Cl2O2S
• Molecular Mass: 189.06024
• Monoisotopic Mass: 187.94655579
• SMILES: S1(=O)(=O)CC(C(C1)Cl)Cl
• Canonical SMILES: ClC1CS(=O)(=O)CC1Cl
• InChI: InChI=1S/C4H6Cl2O2S/c5-3-1-9(7,8)2-4(3)6/h3-4H,1-2H2
• InChIKey: JCUQWSIALJCIEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3,4-dichloro-1λ^6-thiolane-1,1-dione
• Synonyms: 3,4-dichlorotetrahydrothiophene 1,1-dioxide; 3,4-dichloro-1$l^{6}-thiolane-1,1-dione

Database IDs

• MDL Number: MFCD00022537
• PubChem SID: 162216296
• PubChem CID: 18143

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.28039557
• LogD (pH = 7.4): 0.28039557
• Log P: 0.28039557
• Molar Refractivity: 35.5978 cm^3
• Polarizability: 15.448558 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 133°C
• Hydrophobicity(logP): -0.338

Product Information

• Purity: 95%

DETAILS

InterBioScreen - BB_SC-3188

Isomers