2-(morpholin-4-ylsulfanyl)-1,3-benzothiazole

• ChemBase ID: 288231
• Molecular Formular: C11H12N2OS2
• Molecular Mass: 252.35578
• Monoisotopic Mass: 252.03910501
• SMILES: N1(Sc2nc3ccccc3s2)CCOCC1
• Canonical SMILES: O1CCN(CC1)Sc1nc2c(s1)cccc2
• InChI: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2
• InChIKey: MHKLKWCYGIBEQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-ylsulfanyl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(morpholin-4-ylsulfanyl)-1,3-benzothiazole
• Synonyms: 4-(Benzo[d]thiazol-2-ylthio)morpholine

Database IDs

• CAS Number: 102-77-2
• MDL Number: MFCD00022870
• PubChem SID: 180673762
• PubChem CID: 7619

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5416741
• LogD (pH = 7.4): 2.5417223
• Log P: 2.541723
• Molar Refractivity: 64.742 cm^3
• Polarizability: 27.531504 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%