thiolan-3-amine

• ChemBase ID: 24581
• Molecular Formular: C4H9NS
• Molecular Mass: 103.18596
• Monoisotopic Mass: 103.04557029
• SMILES: S1CCC(N)C1
• Canonical SMILES: NC1CSCC1
• InChI: InChI=1S/C4H9NS/c5-4-1-2-6-3-4/h4H,1-3,5H2
• InChIKey: GBNRIMMKLMTDLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiolan-3-amine
• IUPAC Traditional name: thiolan-3-amine
• Synonyms: Tetrahydrothien-3-ylamine; tetrahydro-3-thienylamine

Database IDs

• CAS Number: 101993-01-5
• MDL Number: MFCD00120988
• PubChem SID: 160987888
• PubChem CID: 522918

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.0068383
• LogD (pH = 7.4): -2.4449942
• Log P: 0.01133417
• Molar Refractivity: 29.6605 cm^3
• Polarizability: 11.959144 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