1-[(2-aminoethyl)sulfanyl]adamantane hydrochloride

• ChemBase ID: 55047
• Molecular Formular: C12H22ClNS
• Molecular Mass: 247.82778
• Monoisotopic Mass: 247.11614839
• SMILES: C12(CC3CC(C1)CC(C2)C3)SCCN.Cl
• Canonical SMILES: NCCSC12CC3CC(C2)CC(C1)C3.Cl
• InChI: InChI=1S/C12H21NS.ClH/c13-1-2-14-12-6-9-3-10(7-12)5-11(4-9)8-12;/h9-11H,1-8,13H2;1H
• InChIKey: VRPQLBJMVCJBCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminoethyl)sulfanyl]adamantane hydrochloride
• IUPAC Traditional name: 1-[(2-aminoethyl)sulfanyl]adamantane hydrochloride
• Synonyms: [2-(1-Adamantylthio)ethyl]amine hydrochloride

Database IDs

• CAS Number: 30771-87-0
• MDL Number: MFCD01825562
• PubChem SID: 162059810
• PubChem CID: 2828163

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.057926
• LogD (pH = 7.4): -0.2864725
• Log P: 1.9469827
• Molar Refractivity: 62.8091 cm^3
• Polarizability: 25.250776 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false