4-aminothiane-4-carbonitrile

• ChemBase ID: 243480
• Molecular Formular: C6H10N2S
• Molecular Mass: 142.222
• Monoisotopic Mass: 142.05646933
• SMILES: N#CC1(N)CCSCC1
• Canonical SMILES: N#CC1(N)CCSCC1
• InChI: InChI=1S/C6H10N2S/c7-5-6(8)1-3-9-4-2-6/h1-4,8H2
• InChIKey: CYWPCNCIUAEHBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminothiane-4-carbonitrile
• IUPAC Traditional name: 4-aminothiane-4-carbonitrile
• Synonyms: 4-aminothiane-4-carbonitrile

Database IDs

• MDL Number: MFCD09607997
• PubChem SID: 164299390
• PubChem CID: 15818740

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4735389
• LogD (pH = 7.4): -0.14351013
• Log P: -0.008719307
• Molar Refractivity: 39.4756 cm^3
• Polarizability: 15.482197 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.8

Product Information

• Purity: 95%