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

• ChemBase ID: 267243
• Molecular Formular: C11H17NOS
• Molecular Mass: 211.32378
• Monoisotopic Mass: 211.10308517
• SMILES: c12sc(=O)[nH]c1CCC(C2)C(C)(C)C
• Canonical SMILES: O=c1sc2c([nH]1)CCC(C2)C(C)(C)C
• InChI: InChI=1S/C11H17NOS/c1-11(2,3)7-4-5-8-9(6-7)14-10(13)12-8/h7H,4-6H2,1-3H3,(H,12,13)
• InChIKey: HUFUSTAOUGGSMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11632146
• PubChem SID: 164323153
• PubChem CID: 43286741

CALCULATED PROPERTIES

• Acid pKa: 11.003854
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7468314
• LogD (pH = 7.4): 2.7467368
• Log P: 2.7468326
• Molar Refractivity: 61.8954 cm^3
• Polarizability: 23.601387 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 3.592

Product Information

• Purity: 95%