thiolan-2-imine

• ChemBase ID: 171571
• Molecular Formular: C4H7NS
• Molecular Mass: 101.17008
• Monoisotopic Mass: 101.02992023
• SMILES: C1CC(=N)SC1
• Canonical SMILES: N=C1CCCS1
• InChI: InChI=1S/C4H7NS/c5-4-2-1-3-6-4/h5H,1-3H2
• InChIKey: CNHYKKNIIGEXAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiolan-2-imine
• IUPAC Traditional name: thiolan-2-imine
• Synonyms: Traut’s Reagent; 2-Iminothiolane, Hydrochloride

Database IDs

• CAS Number: 4781-83-3
• PubChem SID: 164227481
• PubChem CID: 433941

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5209763
• LogD (pH = 7.4): 0.21711786
• Log P: 0.81306434
• Molar Refractivity: 39.125 cm^3
• Polarizability: 11.178188 Å^3
• Polar Surface Area: 23.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 190-195°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - I450000

A valuable tool in studies of cellular organelles and oligomeric enzymes, using the techniques of protein-protein cross-linking. It may also be used to introduce reactive sulfhydryl groups into proteins for subsequent reaction with alkylating agents or

REFERENCES

• Perham, R.N. & Thomas, J.O.: J. Mol. Biol., 62, 415 (1971)
• Jue, R., et al: Biochemistry, 17, 5399 (1978)