6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde

• ChemBase ID: 247313
• Molecular Formular: C12H17NOS
• Molecular Mass: 223.33448
• Monoisotopic Mass: 223.10308517
• SMILES: n1c2c(sc1C=O)CC(C(C)(C)C)CC2
• Canonical SMILES: O=Cc1nc2c(s1)CC(CC2)C(C)(C)C
• InChI: InChI=1S/C12H17NOS/c1-12(2,3)8-4-5-9-10(6-8)15-11(7-14)13-9/h7-8H,4-6H2,1-3H3
• InChIKey: NATQLGOLECBPIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
• IUPAC Traditional name: 6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
• Synonyms: 6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde

Database IDs

• MDL Number: MFCD17251091
• PubChem SID: 164303223
• PubChem CID: 62927738

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7880292
• LogD (pH = 7.4): 3.788042
• Log P: 3.788042
• Molar Refractivity: 62.4842 cm^3
• Polarizability: 23.861961 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.828

Product Information

• Purity: 95%