3-methoxy-5-(methylsulfanyl)-1,2-thiazole-4-carbonitrile

• ChemBase ID: 247226
• Molecular Formular: C6H6N2OS2
• Molecular Mass: 186.25464
• Monoisotopic Mass: 185.99215482
• SMILES: c1(c(snc1OC)SC)C#N
• Canonical SMILES: N#Cc1c(SC)snc1OC
• InChI: InChI=1S/C6H6N2OS2/c1-9-5-4(3-7)6(10-2)11-8-5/h1-2H3
• InChIKey: FWSPVOKUDXXEFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-(methylsulfanyl)-1,2-thiazole-4-carbonitrile
• IUPAC Traditional name: 3-methoxy-5-(methylsulfanyl)-1,2-thiazole-4-carbonitrile
• Synonyms: 3-methoxy-5-(methylsulfanyl)-1,2-thiazole-4-carbonitrile

Database IDs

• PubChem SID: 164303136
• PubChem CID: 705879

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0299544
• LogD (pH = 7.4): 2.029955
• Log P: 2.029955
• Molar Refractivity: 46.4161 cm^3
• Polarizability: 17.449755 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.296

Product Information

• Purity: 95%