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

• ChemBase ID: 281883
• Molecular Formular: C11H16ClNS
• Molecular Mass: 229.76944
• Monoisotopic Mass: 229.0691982
• SMILES: n1c(sc2c1CCC(C2)C(C)(C)C)Cl
• Canonical SMILES: Clc1nc2c(s1)CC(CC2)C(C)(C)C
• InChI: InChI=1S/C11H16ClNS/c1-11(2,3)7-4-5-8-9(6-7)14-10(12)13-8/h7H,4-6H2,1-3H3
• InChIKey: SXFBHLVLKQXWSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040175
• PubChem SID: 180667414
• PubChem CID: 47003540

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3233027
• LogD (pH = 7.4): 4.323316
• Log P: 4.3233166
• Molar Refractivity: 61.4621 cm^3
• Polarizability: 23.934742 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.666

Product Information

• Purity: 95%