2-(pentylsulfanyl)-1,3-benzothiazol-6-amine

• ChemBase ID: 279147
• Molecular Formular: C12H16N2S2
• Molecular Mass: 252.39884
• Monoisotopic Mass: 252.07549052
• SMILES: c1(nc2c(s1)cc(N)cc2)SCCCCC
• Canonical SMILES: CCCCCSc1nc2c(s1)cc(cc2)N
• InChI: InChI=1S/C12H16N2S2/c1-2-3-4-7-15-12-14-10-6-5-9(13)8-11(10)16-12/h5-6,8H,2-4,7,13H2,1H3
• InChIKey: LOMPLISLGNPRKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pentylsulfanyl)-1,3-benzothiazol-6-amine
• IUPAC Traditional name: 2-(pentylsulfanyl)-1,3-benzothiazol-6-amine
• Synonyms: 2-(pentylsulfanyl)-1,3-benzothiazol-6-amine

Database IDs

• MDL Number: MFCD14642299
• PubChem SID: 164335057
• PubChem CID: 189799

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2604756
• LogD (pH = 7.4): 4.2616873
• Log P: 4.2617025
• Molar Refractivity: 72.5851 cm^3
• Polarizability: 29.042328 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.849

Product Information

• Purity: 95%