5-octyl-1,3,4-thiadiazol-2-amine

• ChemBase ID: 233448
• Molecular Formular: C10H19N3S
• Molecular Mass: 213.34296
• Monoisotopic Mass: 213.12996862
• SMILES: s1c(nnc1CCCCCCCC)N
• Canonical SMILES: CCCCCCCCc1nnc(s1)N
• InChI: InChI=1S/C10H19N3S/c1-2-3-4-5-6-7-8-9-12-13-10(11)14-9/h2-8H2,1H3,(H2,11,13)
• InChIKey: YMIQAJNFLWQEOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-octyl-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-octyl-1,3,4-thiadiazol-2-amine
• Synonyms: 5-octyl-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD00469788
• PubChem SID: 164289358
• PubChem CID: 1914166

CALCULATED PROPERTIES

• Acid pKa: 15.051165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0946047
• LogD (pH = 7.4): 3.094628
• Log P: 3.0946286
• Molar Refractivity: 62.2365 cm^3
• Polarizability: 23.028568 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.596

Product Information

• Purity: 95%