5-(3-methylthiophen-2-yl)-2,3-dihydro-1,3,4-oxadiazole-2-thione

• ChemBase ID: 271257
• Molecular Formular: C7H6N2OS2
• Molecular Mass: 198.26534
• Monoisotopic Mass: 197.99215482
• SMILES: c1(oc(=S)[nH]n1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1n[nH]c(=S)o1
• InChI: InChI=1S/C7H6N2OS2/c1-4-2-3-12-5(4)6-8-9-7(11)10-6/h2-3H,1H3,(H,9,11)
• InChIKey: JFVPDKXAJAGNTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylthiophen-2-yl)-2,3-dihydro-1,3,4-oxadiazole-2-thione
• IUPAC Traditional name: 5-(3-methylthiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione
• Synonyms: 5-(3-methylthiophen-2-yl)-2,3-dihydro-1,3,4-oxadiazole-2-thione

Database IDs

• MDL Number: MFCD10690986
• PubChem SID: 164327167
• PubChem CID: 33789425

CALCULATED PROPERTIES

• Acid pKa: 6.4277086
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.935108
• LogD (pH = 7.4): 2.2774563
• Log P: 2.9777822
• Molar Refractivity: 51.8083 cm^3
• Polarizability: 19.719852 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 2.204

Product Information

• Purity: 95%