1-(1-ethyl-2-sulfanyl-1H-1,3-benzodiazol-5-yl)butan-1-one

• ChemBase ID: 251043
• Molecular Formular: C13H16N2OS
• Molecular Mass: 248.34394
• Monoisotopic Mass: 248.09833414
• SMILES: c1(nc2c(n1CC)ccc(c2)C(=O)CCC)S
• Canonical SMILES: CCCC(=O)c1ccc2c(c1)nc(n2CC)S
• InChI: InChI=1S/C13H16N2OS/c1-3-5-12(16)9-6-7-11-10(8-9)14-13(17)15(11)4-2/h6-8H,3-5H2,1-2H3,(H,14,17)
• InChIKey: HJTOBSBSIXYXOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-2-sulfanyl-1H-1,3-benzodiazol-5-yl)butan-1-one
• IUPAC Traditional name: 1-(1-ethyl-2-sulfanyl-1,3-benzodiazol-5-yl)butan-1-one
• Synonyms: 1-(1-ethyl-2-sulfanyl-1H-1,3-benzodiazol-5-yl)butan-1-one

Database IDs

• MDL Number: MFCD06357848
• PubChem SID: 164306953
• PubChem CID: 4830551

CALCULATED PROPERTIES

• Acid pKa: 8.133086
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3159842
• LogD (pH = 7.4): 3.249476
• Log P: 3.3201973
• Molar Refractivity: 71.7276 cm^3
• Polarizability: 28.747284 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.676

Product Information

• Purity: 95%