1-butyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 232095
• Molecular Formular: C15H21N3O3S2
• Molecular Mass: 355.47554
• Monoisotopic Mass: 355.10243355
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2nc(n(c2cc1)CCCC)S
• Canonical SMILES: CCCCn1c(S)nc2c1ccc(c2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C15H21N3O3S2/c1-2-3-6-18-14-5-4-12(11-13(14)16-15(18)22)23(19,20)17-7-9-21-10-8-17/h4-5,11H,2-3,6-10H2,1H3,(H,16,22)
• InChIKey: FHJRDJZSJOSXOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-butyl-5-(morpholine-4-sulfonyl)-1,3-benzodiazole-2-thiol
• Synonyms: 1-Butyl-5-(morpholine-4-sulfonyl)-1H-benzoimidazole-2-thiol

Database IDs

• MDL Number: MFCD03988233
• PubChem SID: 164288005
• PubChem CID: 3865982

CALCULATED PROPERTIES

• Acid pKa: 7.787098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4163995
• LogD (pH = 7.4): 2.276777
• Log P: 2.4194188
• Molar Refractivity: 92.2477 cm^3
• Polarizability: 37.607788 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.192

Product Information

• Purity: 95%