2-cyano-2-[(1Z)-cyclopentylidene]ethanethioamide

• ChemBase ID: 242711
• Molecular Formular: C8H10N2S
• Molecular Mass: 166.2434
• Monoisotopic Mass: 166.05646933
• SMILES: C(=C1CCCC1)(C(=S)N)C#N
• Canonical SMILES: N#CC(=C1CCCC1)C(=S)N
• InChI: InChI=1S/C8H10N2S/c9-5-7(8(10)11)6-3-1-2-4-6/h1-4H2,(H2,10,11)
• InChIKey: CCXXZJAUUBAXIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-2-[(1Z)-cyclopentylidene]ethanethioamide
• IUPAC Traditional name: 2-cyano-2-[(1Z)-cyclopentylidene]ethanethioamide
• Synonyms: 2-cyano-2-cyclopentylideneethanethioamide

Database IDs

• CAS Number: 129224-51-7
• MDL Number: MFCD00457737
• PubChem SID: 164298621
• PubChem CID: 741317

CALCULATED PROPERTIES

• Acid pKa: 11.372845
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4831411
• LogD (pH = 7.4): 1.4831818
• Log P: 1.4831406
• Molar Refractivity: 49.5134 cm^3
• Polarizability: 18.916794 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.156

Product Information

• Purity: 95%