1-butyl-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 230773
• Molecular Formular: C11H14N2S
• Molecular Mass: 206.30726
• Monoisotopic Mass: 206.08776946
• SMILES: c1(nc2c(n1CCCC)cccc2)S
• Canonical SMILES: CCCCn1c(S)nc2c1cccc2
• InChI: InChI=1S/C11H14N2S/c1-2-3-8-13-10-7-5-4-6-9(10)12-11(13)14/h4-7H,2-3,8H2,1H3,(H,12,14)
• InChIKey: OVTQTPRJINYNIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-butyl-1,3-benzodiazole-2-thiol
• Synonyms: 1-Butyl-1H-benzoimidazole-2-thiol

Database IDs

• CAS Number: 67624-27-5
• MDL Number: MFCD00550322
• PubChem SID: 164286683
• PubChem CID: 2830834

CALCULATED PROPERTIES

• Acid pKa: 8.411028
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5604043
• LogD (pH = 7.4): 3.5454097
• Log P: 3.5845363
• Molar Refractivity: 61.2219 cm^3
• Polarizability: 25.044722 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.0

Product Information

• Purity: 95%