5-(4-pentylcyclohexyl)-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 39697
• Molecular Formular: C13H22N2OS
• Molecular Mass: 254.39158
• Monoisotopic Mass: 254.14528433
• SMILES: o1c(nnc1S)C1CCC(CC1)CCCCC
• Canonical SMILES: CCCCCC1CCC(CC1)c1nnc(o1)S
• InChI: InChI=1S/C13H22N2OS/c1-2-3-4-5-10-6-8-11(9-7-10)12-14-15-13(17)16-12/h10-11H,2-9H2,1H3,(H,15,17)
• InChIKey: HWQQUVXVUDIVHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-pentylcyclohexyl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(4-pentylcyclohexyl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(4-Pentylcyclohexyl)-1,3,4-oxadiazol-2-ylhydrosulfide

Database IDs

• MDL Number: MFCD03791141
• PubChem SID: 161003004
• PubChem CID: 2763330

CALCULATED PROPERTIES

• Acid pKa: 7.1407795
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.024556
• LogD (pH = 7.4): 3.6129048
• Log P: 4.0340033
• Molar Refractivity: 73.0622 cm^3
• Polarizability: 27.968138 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67 °C; 65-67°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%