4-benzyl-2,5-dihydro-1,3-thiazole-2-thione

• ChemBase ID: 800898
• Molecular Formular: C10H9NS2
• Molecular Mass: 207.31516
• Monoisotopic Mass: 207.01764129
• SMILES: S1C(=S)N=C(C1)Cc1ccccc1
• Canonical SMILES: S=C1SCC(=N1)Cc1ccccc1
• InChI: InChI=1S/C10H9NS2/c12-10-11-9(7-13-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: IWBSEFOGZJBCGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-2,5-dihydro-1,3-thiazole-2-thione
• IUPAC Traditional name: 4-benzyl-5H-1,3-thiazole-2-thione
• Synonyms: 4-Benzyl-5H-thiazole-2-thione

Database IDs

• CAS Number: 889942-40-9

CALCULATED PROPERTIES

• Acid pKa: 18.614077
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1435714
• LogD (pH = 7.4): 3.1435714
• Log P: 3.1435714
• Molar Refractivity: 61.8384 cm^3
• Polarizability: 24.28426 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%