5-(methylsulfanyl)thiophene-2-carbonitrile

• ChemBase ID: 86083
• Molecular Formular: C6H5NS2
• Molecular Mass: 155.2406
• Monoisotopic Mass: 154.98634117
• SMILES: s1c(ccc1C#N)SC
• Canonical SMILES: CSc1ccc(s1)C#N
• InChI: InChI=1S/C6H5NS2/c1-8-6-3-2-5(4-7)9-6/h2-3H,1H3
• InChIKey: BPVUDMPPURTXDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methylsulfanyl)thiophene-2-carbonitrile
• IUPAC Traditional name: 5-(methylsulfanyl)thiophene-2-carbonitrile
• Synonyms: 5-(methylthio)thiophene-2-carbonitrile

Database IDs

• CAS Number: 175205-78-4
• MDL Number: MFCD00173741
• PubChem SID: 162073199
• PubChem CID: 2797514

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5364366
• LogD (pH = 7.4): 2.5364366
• Log P: 2.5364366
• Molar Refractivity: 40.5883 cm^3
• Polarizability: 15.735573 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true