[4-(methylsulfanyl)oxan-4-yl]methanamine hydrochloride

• ChemBase ID: 282617
• Molecular Formular: C7H16ClNOS
• Molecular Mass: 197.72604
• Monoisotopic Mass: 197.06411282
• SMILES: C1(SC)(CCOCC1)CN.Cl
• Canonical SMILES: NCC1(SC)CCOCC1.Cl
• InChI: InChI=1S/C7H15NOS.ClH/c1-10-7(6-8)2-4-9-5-3-7;/h2-6,8H2,1H3;1H
• InChIKey: ZWTKWXJIPXKCGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(methylsulfanyl)oxan-4-yl]methanamine hydrochloride
• IUPAC Traditional name: [4-(methylsulfanyl)oxan-4-yl]methanamine hydrochloride
• Synonyms: [4-(methylsulfanyl)oxan-4-yl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD20441631
• PubChem SID: 180668148
• PubChem CID: 54595441

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0117762
• LogD (pH = 7.4): -2.3387458
• Log P: 2.1661E-4
• Molar Refractivity: 45.3542 cm^3
• Polarizability: 18.174479 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): -0.288

Product Information

• Purity: 95%