5-{[2-(4-methylphenoxy)ethyl]sulfanyl}-1,3,4-thiadiazol-2-amine

• ChemBase ID: 57682
• Molecular Formular: C11H13N3OS2
• Molecular Mass: 267.37042
• Monoisotopic Mass: 267.05000405
• SMILES: s1c(nnc1N)SCCOc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCCSc1nnc(s1)N
• InChI: InChI=1S/C11H13N3OS2/c1-8-2-4-9(5-3-8)15-6-7-16-11-14-13-10(12)17-11/h2-5H,6-7H2,1H3,(H2,12,13)
• InChIKey: KJFZPPQWRADCGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(4-methylphenoxy)ethyl]sulfanyl}-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-{[2-(4-methylphenoxy)ethyl]sulfanyl}-1,3,4-thiadiazol-2-amine
• Synonyms: 5-{[2-(4-Methylphenoxy)ethyl]thio}-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD01591801
• PubChem SID: 162062445
• PubChem CID: 3958528

CALCULATED PROPERTIES

• Acid pKa: 14.484575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8138669
• LogD (pH = 7.4): 2.8138685
• Log P: 2.8138688
• Molar Refractivity: 73.5917 cm^3
• Polarizability: 27.194162 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false