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

• ChemBase ID: 245371
• Molecular Formular: C9H11NOS
• Molecular Mass: 181.25474
• Monoisotopic Mass: 181.05613498
• SMILES: n1c2c(sc1C=O)CC(CC2)C
• Canonical SMILES: O=Cc1nc2c(s1)CC(CC2)C
• InChI: InChI=1S/C9H11NOS/c1-6-2-3-7-8(4-6)12-9(5-11)10-7/h5-6H,2-4H2,1H3
• InChIKey: NEIWVXBOWGZVAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17251099
• PubChem SID: 164301281
• PubChem CID: 62929838

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7563941
• LogD (pH = 7.4): 2.756407
• Log P: 2.7564073
• Molar Refractivity: 48.8595 cm^3
• Polarizability: 18.356697 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.501

Product Information

• Purity: 95%