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

• ChemBase ID: 246054
• Molecular Formular: C14H13NOS
• Molecular Mass: 243.32412
• Monoisotopic Mass: 243.07178504
• SMILES: n1c2c(sc1C=O)CC(CC2)c1ccccc1
• Canonical SMILES: O=Cc1nc2c(s1)CC(CC2)c1ccccc1
• InChI: InChI=1S/C14H13NOS/c16-9-14-15-12-7-6-11(8-13(12)17-14)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2
• InChIKey: RUNFJNHZWZROBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17408051
• PubChem SID: 164301964
• PubChem CID: 55156248

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8901987
• LogD (pH = 7.4): 3.890211
• Log P: 3.8902113
• Molar Refractivity: 68.9545 cm^3
• Polarizability: 26.005802 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.39

Product Information

• Purity: 95%