3-methylthietan-3-amine

• ChemBase ID: 65252
• Molecular Formular: C4H9NS
• Molecular Mass: 103.18596
• Monoisotopic Mass: 103.04557029
• SMILES: C1(CSC1)(C)N
• Canonical SMILES: CC1(N)CSC1
• InChI: InChI=1S/C4H9NS/c1-4(5)2-6-3-4/h2-3,5H2,1H3
• InChIKey: RBHLHYVXPUQTPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylthietan-3-amine
• IUPAC Traditional name: 3-methylthietan-3-amine
• Synonyms: 3-Methyl-3-thietanamine

Database IDs

• CAS Number: 943437-91-0
• MDL Number: MFCD18325180
• PubChem SID: 162030991
• PubChem CID: 55281677

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.929559
• LogD (pH = 7.4): -2.1667402
• Log P: 0.07604364
• Molar Refractivity: 29.5873 cm^3
• Polarizability: 11.959849 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%