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

• ChemBase ID: 246719
• Molecular Formular: C8H9NOS
• Molecular Mass: 167.22816
• Monoisotopic Mass: 167.04048491
• SMILES: n1c2c(sc1C=O)CCCC2
• Canonical SMILES: O=Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C8H9NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h5H,1-4H2
• InChIKey: DKERWJOGOMSSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 884504-72-7
• MDL Number: MFCD05864486
• PubChem SID: 164302629
• PubChem CID: 23301518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4693747
• LogD (pH = 7.4): 2.469388
• Log P: 2.4693882
• Molar Refractivity: 44.3109 cm^3
• Polarizability: 16.525953 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.982

Product Information

• Purity: 95%