1-(aminomethyl)-2-(ethylsulfanyl)cyclobutan-1-ol

• ChemBase ID: 286270
• Molecular Formular: C7H15NOS
• Molecular Mass: 161.2651
• Monoisotopic Mass: 161.08743511
• SMILES: C1(C(CC1)SCC)(O)CN
• Canonical SMILES: CCSC1CCC1(O)CN
• InChI: InChI=1S/C7H15NOS/c1-2-10-6-3-4-7(6,9)5-8/h6,9H,2-5,8H2,1H3
• InChIKey: AMCOFKGKJNYZIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(aminomethyl)-2-(ethylsulfanyl)cyclobutan-1-ol
• IUPAC Traditional name: 1-(aminomethyl)-2-(ethylsulfanyl)cyclobutan-1-ol
• Synonyms: 1-(aminomethyl)-2-(ethylsulfanyl)cyclobutan-1-ol

Database IDs

• MDL Number: MFCD21602756
• PubChem SID: 180671801
• PubChem CID: 73994839

CALCULATED PROPERTIES

• Acid pKa: 14.011689
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8448234
• LogD (pH = 7.4): -1.9957031
• Log P: 0.15311433
• Molar Refractivity: 44.878 cm^3
• Polarizability: 18.102242 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.288

Product Information

• Purity: 95%