tert-butyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropanoate

• ChemBase ID: 101897
• Molecular Formular: C10H17N3O2S2
• Molecular Mass: 275.39088
• Monoisotopic Mass: 275.0762188
• SMILES: c1(sc(nn1)N)SC(C(=O)OC(C)(C)C)(C)C
• Canonical SMILES: O=C(C(Sc1nnc(s1)N)(C)C)OC(C)(C)C
• InChI: InChI=1S/C10H17N3O2S2/c1-9(2,3)15-6(14)10(4,5)17-8-13-12-7(11)16-8/h1-5H3,(H2,11,12)
• InChIKey: AIRBNVWMSLSMDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropanoate
• IUPAC Traditional name: tert-butyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropanoate
• Synonyms: tert-butyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-2-methylpropanoate

Database IDs

• CAS Number: 307352-75-6
• MDL Number: MFCD01935696
• PubChem SID: 162088263
• PubChem CID: 2728364

CALCULATED PROPERTIES

• Acid pKa: 14.414169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2841148
• LogD (pH = 7.4): 2.2841163
• Log P: 2.2841163
• Molar Refractivity: 71.8092 cm^3
• Polarizability: 27.035248 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%