4-(chloromethyl)-3,5-bis(methylsulfanyl)-1,2-thiazole

• ChemBase ID: 85887
• Molecular Formular: C6H8ClNS3
• Molecular Mass: 225.78242
• Monoisotopic Mass: 224.95073994
• SMILES: n1c(c(c(s1)SC)CCl)SC
• Canonical SMILES: ClCc1c(SC)snc1SC
• InChI: InChI=1S/C6H8ClNS3/c1-9-5-4(3-7)6(10-2)11-8-5/h3H2,1-2H3
• InChIKey: FSLARRGGFVZUJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-3,5-bis(methylsulfanyl)-1,2-thiazole
• IUPAC Traditional name: 4-(chloromethyl)-3,5-bis(methylsulfanyl)-1,2-thiazole
• Synonyms: 4-(chloromethyl)-3,5-bis(methylthio)isothiazole

Database IDs

• MDL Number: MFCD02090144
• PubChem SID: 162073003
• PubChem CID: 2796726

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.546981
• LogD (pH = 7.4): 3.546989
• Log P: 3.5469892
• Molar Refractivity: 56.8571 cm^3
• Polarizability: 21.635845 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true