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

• ChemBase ID: 14240
• Molecular Formular: C9H10N2S2
• Molecular Mass: 210.3191
• Monoisotopic Mass: 210.02854033
• SMILES: c12c(nc(s1)SCC)ccc(c2)N
• Canonical SMILES: CCSc1nc2c(s1)cc(cc2)N
• InChI: InChI=1S/C9H10N2S2/c1-2-12-9-11-7-4-3-6(10)5-8(7)13-9/h3-5H,2,10H2,1H3
• InChIKey: TUMCWFMHZOUPDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00656934
• PubChem SID: 160977547
• PubChem CID: 824814

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8487747
• LogD (pH = 7.4): 2.8500268
• Log P: 2.850043
• Molar Refractivity: 58.8591 cm^3
• Polarizability: 23.507675 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false