2-propyl-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 237587
• Molecular Formular: C7H9NOS
• Molecular Mass: 155.21746
• Monoisotopic Mass: 155.04048491
• SMILES: n1c(sc(c1)C=O)CCC
• Canonical SMILES: CCCc1ncc(s1)C=O
• InChI: InChI=1S/C7H9NOS/c1-2-3-7-8-4-6(5-9)10-7/h4-5H,2-3H2,1H3
• InChIKey: SECWQIPPIPOHSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-propyl-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-propyl-1,3-thiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD14615200
• PubChem SID: 164293497
• PubChem CID: 20369852

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7450074
• LogD (pH = 7.4): 1.7451478
• Log P: 1.7451496
• Molar Refractivity: 41.3031 cm^3
• Polarizability: 15.486321 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.967

Product Information

• Purity: 95%