2-(butan-2-yl)-4,5-dihydro-1,3-thiazole

• ChemBase ID: 125293
• Molecular Formular: C7H13NS
• Molecular Mass: 143.24982
• Monoisotopic Mass: 143.07687042
• SMILES: CCC(C)C1=NCCS1
• Canonical SMILES: CCC(C1=NCCS1)C
• InChI: InChI=1S/C7H13NS/c1-3-6(2)7-8-4-5-9-7/h6H,3-5H2,1-2H3
• InChIKey: SAWWKXMIPYUIBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butan-2-yl)-4,5-dihydro-1,3-thiazole
• IUPAC Traditional name: 2-(sec-butyl)-4,5-dihydro-1,3-thiazole
• Synonyms: SBT; 2-(1-methylpropyl)-2-thiazoline; 2-sec-butyl-2-thiazoline; 2-sec-Butyl-4,5-dihydrothiazole

Database IDs

• CAS Number: 56367-27-2
• PubChem SID: 162219643
• PubChem CID: 162148
• Chemspider ID: 142398
• Wikipedia Title: 2-sec-Butyl-4,5-dihydrothiazole

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6385636
• LogD (pH = 7.4): 2.157442
• Log P: 2.1703959
• Molar Refractivity: 42.6989 cm^3
• Polarizability: 16.709826 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 193°C
• Flash Point: 70.5°C (158.9°F)
• Density: 1.06 g/cm^3