2-chloro-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase ID: 281887
• Molecular Formular: C10H14ClNS
• Molecular Mass: 215.74286
• Monoisotopic Mass: 215.05354813
• SMILES: n1c(sc2c1CCC(C2)CCC)Cl
• Canonical SMILES: CCCC1CCc2c(C1)sc(n2)Cl
• InChI: InChI=1S/C10H14ClNS/c1-2-3-7-4-5-8-9(6-7)13-10(11)12-8/h7H,2-6H2,1H3
• InChIKey: CMJHNAHFDDKOEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC Traditional name: 2-chloro-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole
• Synonyms: 2-chloro-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole

Database IDs

• MDL Number: MFCD16040178
• PubChem SID: 180667418
• PubChem CID: 47003543

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.180805
• LogD (pH = 7.4): 4.1808186
• Log P: 4.180819
• Molar Refractivity: 57.0394 cm^3
• Polarizability: 22.09977 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.397

Product Information

• Purity: 95%