3-(3-methylphenyl)-1,3,4-thiadiazolidine-2,5-dithione

• ChemBase ID: 233011
• Molecular Formular: C9H8N2S3
• Molecular Mass: 240.36822
• Monoisotopic Mass: 239.98496127
• SMILES: c1(=S)n([nH]c(=S)s1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1[nH]c(=S)sc1=S
• InChI: InChI=1S/C9H8N2S3/c1-6-3-2-4-7(5-6)11-9(13)14-8(12)10-11/h2-5H,1H3,(H,10,12)
• InChIKey: HHOAAMGYKAIXEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenyl)-1,3,4-thiadiazolidine-2,5-dithione
• IUPAC Traditional name: 3-(3-methylphenyl)-1,3,4-thiadiazolidine-2,5-dithione
• Synonyms: 3-(3-methylphenyl)-1,3,4-thiadiazolidine-2,5-dithione

Database IDs

• MDL Number: MFCD04632081
• PubChem SID: 164288921
• PubChem CID: 2412441

CALCULATED PROPERTIES

• Acid pKa: 3.6221175
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1783864
• LogD (pH = 7.4): 3.136937
• Log P: 4.079319
• Molar Refractivity: 69.976 cm^3
• Polarizability: 27.33589 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.594

Product Information

• Purity: 95%