(1S)-1-(2-methyl-1,3-thiazol-4-yl)ethan-1-ol

• ChemBase ID: 241787
• Molecular Formular: C6H9NOS
• Molecular Mass: 143.20676
• Monoisotopic Mass: 143.04048491
• SMILES: n1c(csc1C)[C@@H](O)C
• Canonical SMILES: Cc1scc(n1)[C@@H](O)C
• InChI: InChI=1S/C6H9NOS/c1-4(8)6-3-9-5(2)7-6/h3-4,8H,1-2H3/t4-/m0/s1
• InChIKey: ACSHMDVBFQODIU-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2-methyl-1,3-thiazol-4-yl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(2-methyl-1,3-thiazol-4-yl)ethanol
• Synonyms: (1S)-1-(2-methyl-1,3-thiazol-4-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD18339613
• PubChem SID: 164297697
• PubChem CID: 71685591

CALCULATED PROPERTIES

• Acid pKa: 13.868808
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.63750917
• LogD (pH = 7.4): 0.6379835
• Log P: 0.6379897
• Molar Refractivity: 36.4947 cm^3
• Polarizability: 14.19456 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.256

Product Information

• Purity: 95%