thiomorpholine-3-carbonitrile

• ChemBase ID: 246878
• Molecular Formular: C5H8N2S
• Molecular Mass: 128.19542
• Monoisotopic Mass: 128.04081927
• SMILES: N#CC1NCCSC1
• Canonical SMILES: C1SCCNC1C#N
• InChI: InChI=1S/C5H8N2S/c6-3-5-4-8-2-1-7-5/h5,7H,1-2,4H2
• InChIKey: SYLUMQBLQRVEPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiomorpholine-3-carbonitrile
• IUPAC Traditional name: thiomorpholine-3-carbonitrile
• Synonyms: thiomorpholine-3-carbonitrile

Database IDs

• PubChem SID: 164302788
• PubChem CID: 71758096

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16997086
• LogD (pH = 7.4): -0.08502919
• Log P: -0.08383124
• Molar Refractivity: 34.8627 cm^3
• Polarizability: 13.643953 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): -0.346

Product Information

• Purity: 95%