(3-methylthietan-3-yl)methanamine

• ChemBase ID: 64003
• Molecular Formular: C5H11NS
• Molecular Mass: 117.21254
• Monoisotopic Mass: 117.06122036
• SMILES: C1(CSC1)(C)CN
• Canonical SMILES: NCC1(C)CSC1
• InChI: InChI=1S/C5H11NS/c1-5(2-6)3-7-4-5/h2-4,6H2,1H3
• InChIKey: ACIIRSPQXCPSAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylthietan-3-yl)methanamine
• IUPAC Traditional name: (3-methylthietan-3-yl)methanamine
• Synonyms: (3-Methylthietan-3-yl)methanamine

Database IDs

• MDL Number: MFCD19982777
• PubChem SID: 162029742
• PubChem CID: 71299016

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.5248442
• LogD (pH = 7.4): -1.8733437
• Log P: 0.48848057
• Molar Refractivity: 34.078 cm^3
• Polarizability: 13.803699 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%