4-(methylsulfanyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 116254
• Molecular Formular: C8H8N2S2
• Molecular Mass: 196.29252
• Monoisotopic Mass: 196.01289027
• SMILES: n1c(sc2c1c(SC)ccc2)N
• Canonical SMILES: CSc1cccc2c1nc(s2)N
• InChI: InChI=1S/C8H8N2S2/c1-11-5-3-2-4-6-7(5)10-8(9)12-6/h2-4H,1H3,(H2,9,10)
• InChIKey: BPFNFLNMAZXZRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-(methylsulfanyl)-1,3-benzothiazol-2-amine
• Synonyms: 4-(methylthio)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11986737
• PubChem SID: 162101496
• PubChem CID: 15050556

CALCULATED PROPERTIES

• Acid pKa: 16.54118
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5839431
• LogD (pH = 7.4): 2.5968459
• Log P: 2.597013
• Molar Refractivity: 54.0613 cm^3
• Polarizability: 21.639732 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.23

Product Information

• Purity: 95+%