(thietan-3-yl)methanamine

• ChemBase ID: 799034
• Molecular Formular: C4H9NS
• Molecular Mass: 103.18596
• Monoisotopic Mass: 103.04557029
• SMILES: C(N)C1CSC1
• Canonical SMILES: NCC1CSC1
• InChI: InChI=1S/C4H9NS/c5-1-4-2-6-3-4/h4H,1-3,5H2
• InChIKey: RIJUAJZTROUSRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (thietan-3-yl)methanamine
• IUPAC Traditional name: thietan-3-ylmethanamine
• Synonyms: thietan-3-ylmethanamine

Database IDs

• CAS Number: 1330750-61-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.9219491
• LogD (pH = 7.4): -2.4812007
• Log P: 0.101300664
• Molar Refractivity: 29.5283 cm^3
• Polarizability: 11.958842 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%