3-(methylsulfanyl)azetidine hydrochloride

• ChemBase ID: 63321
• Molecular Formular: C4H10ClNS
• Molecular Mass: 139.6469
• Monoisotopic Mass: 139.02224801
• SMILES: Cl.CSC1CNC1
• Canonical SMILES: CSC1CNC1.Cl
• InChI: InChI=1S/C4H9NS.ClH/c1-6-4-2-5-3-4;/h4-5H,2-3H2,1H3;1H
• InChIKey: PKQXOKYPKFJWAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)azetidine hydrochloride
• IUPAC Traditional name: 3-(methylsulfanyl)azetidine hydrochloride
• Synonyms: 3-Methylthio-azetidine hydrochloride

Database IDs

• CAS Number: 179337-60-1
• MDL Number: MFCD17015916
• PubChem SID: 162029060
• PubChem CID: 57415899

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.8423245
• LogD (pH = 7.4): -1.8501368
• Log P: 0.3475578
• Molar Refractivity: 29.5479 cm^3
• Polarizability: 11.959459 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%