2-(adamantan-1-yl)-4-(chloromethyl)-1,3-thiazole

• ChemBase ID: 312272
• Molecular Formular: C14H18ClNS
• Molecular Mass: 267.81742
• Monoisotopic Mass: 267.08484826
• SMILES: C12(c3nc(cs3)CCl)CC3CC(C2)CC(C1)C3
• Canonical SMILES: ClCc1csc(n1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C14H18ClNS/c15-7-12-8-17-13(16-12)14-4-9-1-10(5-14)3-11(2-9)6-14/h8-11H,1-7H2
• InChIKey: ADUVVOVMHYJPLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-4-(chloromethyl)-1,3-thiazole
• IUPAC Traditional name: 2-(adamantan-1-yl)-4-(chloromethyl)-1,3-thiazole
• Synonyms: 2-(1-adamantyl)-4-(chloromethyl)-1,3-thiazole

Database IDs

• CAS Number: 632300-38-0
• MDL Number: MFCD03765576

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.026548
• LogD (pH = 7.4): 4.026934
• Log P: 4.0269394
• Molar Refractivity: 70.7964 cm^3
• Polarizability: 27.9205 Å^3
• Polar Surface Area: 12.89 Å^2