2-methyl-1,3-thiazole-5-sulfonyl chloride

• ChemBase ID: 286267
• Molecular Formular: C4H4ClNO2S2
• Molecular Mass: 197.66306
• Monoisotopic Mass: 196.93719805
• SMILES: c1(S(=O)(=O)Cl)sc(nc1)C
• Canonical SMILES: Cc1ncc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C4H4ClNO2S2/c1-3-6-2-4(9-3)10(5,7)8/h2H,1H3
• InChIKey: IQYWABFMCPBWBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-thiazole-5-sulfonyl chloride
• IUPAC Traditional name: 2-methyl-1,3-thiazole-5-sulfonyl chloride
• Synonyms: 2-methyl-1,3-thiazole-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD11870136
• PubChem SID: 180671798
• PubChem CID: 53441758

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.86739963
• LogD (pH = 7.4): 0.8674023
• Log P: 0.8674023
• Molar Refractivity: 39.0612 cm^3
• Polarizability: 16.18268 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.987

Product Information

• Purity: 95%