2-{[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl}acetic acid

• ChemBase ID: 233028
• Molecular Formular: C10H15N3O2S2
• Molecular Mass: 273.375
• Monoisotopic Mass: 273.06056874
• SMILES: s1c(nnc1SCC(=O)O)NC1CCCCC1
• Canonical SMILES: OC(=O)CSc1nnc(s1)NC1CCCCC1
• InChI: InChI=1S/C10H15N3O2S2/c14-8(15)6-16-10-13-12-9(17-10)11-7-4-2-1-3-5-7/h7H,1-6H2,(H,11,12)(H,14,15)
• InChIKey: JFLHCHYQJDYJKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl}acetic acid
• Synonyms: {[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]thio}acetic acid

Database IDs

• CAS Number: 68161-57-9
• MDL Number: MFCD04632076
• PubChem SID: 164288938
• PubChem CID: 2412429

CALCULATED PROPERTIES

• Acid pKa: 3.5638773
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.25318214
• LogD (pH = 7.4): -1.1717145
• Log P: 2.1837072
• Molar Refractivity: 70.5349 cm^3
• Polarizability: 26.08588 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 2.277

Product Information

• Purity: 95%