3-(adamantan-1-yl)-5-chloro-1,2,4-thiadiazole

• ChemBase ID: 73319
• Molecular Formular: C12H15ClN2S
• Molecular Mass: 254.7789
• Monoisotopic Mass: 254.06444717
• SMILES: n1c(C23CC4CC(C2)CC(C3)C4)nc(s1)Cl
• Canonical SMILES: Clc1snc(n1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H15ClN2S/c13-11-14-10(15-16-11)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6H2
• InChIKey: VLJAYBKIWUHGSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(adamantan-1-yl)-5-chloro-1,2,4-thiadiazole
• IUPAC Traditional name: 3-(adamantan-1-yl)-5-chloro-1,2,4-thiadiazole
• Synonyms: 3-(Adamantan-1-yl)-5-chloro-1,2,4-thiadiazole 95+%

Database IDs

• MDL Number: MFCD01765437
• PubChem SID: 162038239
• PubChem CID: 2735268

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.160289
• LogD (pH = 7.4): 4.1602907
• Log P: 4.1602907
• Molar Refractivity: 66.4746 cm^3
• Polarizability: 25.440388 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126°C/0.4mm