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

• ChemBase ID: 233181
• Molecular Formular: C13H17N3O3S2
• Molecular Mass: 327.42238
• Monoisotopic Mass: 327.07113342
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2nc(n(c2cc1)CC)S
• Canonical SMILES: CCn1c(S)nc2c1ccc(c2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C13H17N3O3S2/c1-2-16-12-4-3-10(9-11(12)14-13(16)20)21(17,18)15-5-7-19-8-6-15/h3-4,9H,2,5-8H2,1H3,(H,14,20)
• InChIKey: VJZCFBZBQKGGHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-ethyl-5-(morpholine-4-sulfonyl)-1,3-benzodiazole-2-thiol
• Synonyms: 1-ethyl-5-(morpholin-4-ylsulfonyl)-1H-benzimidazole-2-thiol

Database IDs

• MDL Number: MFCD04635810
• PubChem SID: 164289091
• PubChem CID: 3432078

CALCULATED PROPERTIES

• Acid pKa: 7.682967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4487233
• LogD (pH = 7.4): 1.2785205
• Log P: 1.4523276
• Molar Refractivity: 83.1227 cm^3
• Polarizability: 33.933033 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 2.134

Product Information

• Purity: 95%