(ethylsulfanyl)({3-[(ethylsulfanyl)carbonyl]phenyl})methanone

• ChemBase ID: 127168
• Molecular Formular: C12H14O2S2
• Molecular Mass: 254.36836
• Monoisotopic Mass: 254.04352169
• SMILES: CCSC(=O)c1cc(ccc1)C(=O)SCC
• Canonical SMILES: CCSC(=O)c1cccc(c1)C(=O)SCC
• InChI: InChI=1S/C12H14O2S2/c1-3-15-11(13)9-6-5-7-10(8-9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
• InChIKey: DWGXUDUOJPYAOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (ethylsulfanyl)({3-[(ethylsulfanyl)carbonyl]phenyl})methanone
• IUPAC Traditional name: ditophal
• Synonyms: Etusil; 1,3-Dithioisophthalic acid, diethyl ester; Ditophal

Database IDs

• CAS Number: 584-69-0
• PubChem SID: 162221490
• PubChem CID: 3083635
• Chemspider ID: 2340808
• Unique Ingredient Identifier: 40SR2754GL
• Wikipedia Title: Ditophal

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9955187
• LogD (pH = 7.4): 3.9955187
• Log P: 3.9955187
• Molar Refractivity: 72.2956 cm^3
• Polarizability: 27.678288 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true