3-chloro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]aniline

• ChemBase ID: 266195
• Molecular Formular: C10H9ClN2S2
• Molecular Mass: 256.77486
• Monoisotopic Mass: 255.98956798
• SMILES: c1(nc(cs1)C)Sc1c(N)cccc1Cl
• Canonical SMILES: Cc1csc(n1)Sc1c(N)cccc1Cl
• InChI: InChI=1S/C10H9ClN2S2/c1-6-5-14-10(13-6)15-9-7(11)3-2-4-8(9)12/h2-5H,12H2,1H3
• InChIKey: MBFYVGNSRILWAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]aniline
• IUPAC Traditional name: 3-chloro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]aniline
• Synonyms: 3-chloro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]aniline

Database IDs

• MDL Number: MFCD11132441
• PubChem SID: 164322105
• PubChem CID: 28401697

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4113212
• LogD (pH = 7.4): 3.4115243
• Log P: 3.411527
• Molar Refractivity: 67.5205 cm^3
• Polarizability: 25.560513 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 3.68

Product Information

• Purity: 95%