5-methyl-4-phenyl-1,3,4-thiadiazolidine-2-thione

• ChemBase ID: 231960
• Molecular Formular: C9H10N2S2
• Molecular Mass: 210.3191
• Monoisotopic Mass: 210.02854033
• SMILES: S1C(=S)NN(C1C)c1ccccc1
• Canonical SMILES: CC1SC(=S)NN1c1ccccc1
• InChI: InChI=1S/C9H10N2S2/c1-7-11(10-9(12)13-7)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,12)
• InChIKey: UCOSZMPNTRCHEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-phenyl-1,3,4-thiadiazolidine-2-thione
• IUPAC Traditional name: 5-methyl-4-phenyl-1,3,4-thiadiazolidine-2-thione
• Synonyms: 5-Methyl-4-phenyl-[1,3,4]thiadiazolidine-2-thione

Database IDs

• CAS Number: 38951-60-9
• MDL Number: MFCD00227503
• PubChem SID: 164287870
• PubChem CID: 3772599

CALCULATED PROPERTIES

• Acid pKa: 6.8128414
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1444604
• LogD (pH = 7.4): 2.6341965
• Log P: 3.162691
• Molar Refractivity: 71.7858 cm^3
• Polarizability: 23.94592 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.728

Product Information

• Purity: 95%