5-[(methylsulfanyl)methyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 118249
• Molecular Formular: C4H7N3OS
• Molecular Mass: 145.18288
• Monoisotopic Mass: 145.03098286
• SMILES: o1c(nnc1CSC)N
• Canonical SMILES: CSCc1nnc(o1)N
• InChI: InChI=1S/C4H7N3OS/c1-9-2-3-6-7-4(5)8-3/h2H2,1H3,(H2,5,7)
• InChIKey: LEHNFAAADXFLCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(methylsulfanyl)methyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-[(methylsulfanyl)methyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-[(methylthio)methyl]-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 502133-69-9
• MDL Number: MFCD11987035
• PubChem SID: 162098497
• PubChem CID: 33680196

CALCULATED PROPERTIES

• Acid pKa: 11.577864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45335144
• LogD (pH = 7.4): -0.45337817
• Log P: -0.45335105
• Molar Refractivity: 38.0782 cm^3
• Polarizability: 13.405057 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.99

Product Information

• Purity: 95+%