1-(benzylsulfanyl)-3-chloroadamantane

• ChemBase ID: 83482
• Molecular Formular: C17H21ClS
• Molecular Mass: 292.86664
• Monoisotopic Mass: 292.10524935
• SMILES: S(C12CC3(Cl)CC(C1)CC(C2)C3)Cc1ccccc1
• Canonical SMILES: ClC12CC3CC(C1)CC(C2)(C3)SCc1ccccc1
• InChI: InChI=1S/C17H21ClS/c18-16-7-14-6-15(8-16)10-17(9-14,12-16)19-11-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2
• InChIKey: WHUUIKPSFCIYSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzylsulfanyl)-3-chloroadamantane
• IUPAC Traditional name: 1-(benzylsulfanyl)-3-chloroadamantane
• Synonyms: 1-(benzylthio)-3-chloroadamantane

Database IDs

• MDL Number: MFCD00167830
• PubChem SID: 162070600
• PubChem CID: 563015

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5909376
• LogD (pH = 7.4): 4.5909376
• Log P: 4.5909376
• Molar Refractivity: 84.0074 cm^3
• Polarizability: 33.28536 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true