2-[(2R)-butan-2-yl]-1,3-thiazole

• ChemBase ID: 2790
• Molecular Formular: C7H11NS
• Molecular Mass: 141.23394
• Monoisotopic Mass: 141.06122036
• SMILES: CC[C@@H](C)c1nccs1
• Canonical SMILES: CC[C@H](c1nccs1)C
• InChI: InChI=1S/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3/t6-/m1/s1
• InChIKey: MHJSWOZJMPIGJQ-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R)-butan-2-yl]-1,3-thiazole
• IUPAC Traditional name: @2-(sec-butyl)thiazole
• Synonyms: 2-(Sec-Butyl)Thiazole

Database IDs

• PubChem SID: 46504943; 160966238
• PubChem CID: 5289510

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.440445
• LogD (pH = 7.4): 2.4431593
• Log P: 2.4431942
• Molar Refractivity: 39.5095 cm^3
• Polarizability: 15.383669 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.06
• LOG S: -2.33
• Solubility (Water): 6.67e-01 g/l

DETAILS

DrugBank - DB03087

Drug information: experimental