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

• ChemBase ID: 13996
• Molecular Formular: C8H8N2S2
• Molecular Mass: 196.29252
• Monoisotopic Mass: 196.01289027
• SMILES: c12c(sc(n1)SC)cc(cc2)N
• Canonical SMILES: CSc1nc2c(s1)cc(cc2)N
• InChI: InChI=1S/C8H8N2S2/c1-11-8-10-6-3-2-5(9)4-7(6)12-8/h2-4H,9H2,1H3
• InChIKey: GYCJZSAIEMSFAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-1,3-benzothiazol-6-amine
• IUPAC Traditional name: 2-(methylsulfanyl)-1,3-benzothiazol-6-amine
• Synonyms: 2-Methylsulfanyl-benzothiazol-6-ylamine; 2-(Methylsulfanyl)-1,3-benzothiazol-6-amine; 2-(methylthio)-1,3-benzothiazol-6-amine

Database IDs

• CAS Number: 25706-29-0
• MDL Number: MFCD00086478
• PubChem SID: 160977303
• PubChem CID: 274151

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5958214
• LogD (pH = 7.4): 2.596998
• Log P: 2.597013
• Molar Refractivity: 54.0613 cm^3
• Polarizability: 21.662777 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Partition Coefficient: 2.278
• Hydrophobicity(logP): 2.734

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%