6-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-one

• ChemBase ID: 267252
• Molecular Formular: C8H11NOS
• Molecular Mass: 169.24404
• Monoisotopic Mass: 169.05613498
• SMILES: c1(=O)sc2c([nH]1)CCC(C2)C
• Canonical SMILES: CC1CCc2c(C1)sc(=O)[nH]2
• InChI: InChI=1S/C8H11NOS/c1-5-2-3-6-7(4-5)11-8(10)9-6/h5H,2-4H2,1H3,(H,9,10)
• InChIKey: VPMKHVJBRIMNFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-one
• IUPAC Traditional name: 6-methyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazol-2-one
• Synonyms: 6-methyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-one

Database IDs

• MDL Number: MFCD11632139
• PubChem SID: 164323162
• PubChem CID: 43286725

CALCULATED PROPERTIES

• Acid pKa: 11.003921
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7151966
• LogD (pH = 7.4): 1.715102
• Log P: 1.7151978
• Molar Refractivity: 48.2707 cm^3
• Polarizability: 18.080019 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 2.265

Product Information

• Purity: 95%