N-methylthiolan-3-amine

• ChemBase ID: 257980
• Molecular Formular: C5H11NS
• Molecular Mass: 117.21254
• Monoisotopic Mass: 117.06122036
• SMILES: S1CCC(NC)C1
• Canonical SMILES: CNC1CSCC1
• InChI: InChI=1S/C5H11NS/c1-6-5-2-3-7-4-5/h5-6H,2-4H2,1H3
• InChIKey: ZRMIZYDPXOJIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methylthiolan-3-amine
• IUPAC Traditional name: N-methylthiolan-3-amine
• Synonyms: N-methylthiolan-3-amine

Database IDs

• MDL Number: MFCD09740778
• PubChem SID: 164313890
• PubChem CID: 16793953

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.7744179
• LogD (pH = 7.4): -2.062357
• Log P: 0.44391456
• Molar Refractivity: 34.4351 cm^3
• Polarizability: 13.803823 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.26

Product Information

• Purity: 95%