3-(methylsulfanyl)thiophene

• ChemBase ID: 82727
• Molecular Formular: C5H6S2
• Molecular Mass: 130.23114
• Monoisotopic Mass: 129.99109219
• SMILES: s1cc(cc1)SC
• Canonical SMILES: CSc1cscc1
• InChI: InChI=1S/C5H6S2/c1-6-5-2-3-7-4-5/h2-4H,1H3
• InChIKey: OTYBVBDWIKXFDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)thiophene
• IUPAC Traditional name: 3-(methylsulfanyl)thiophene
• Synonyms: 3-(Methylthio)thiophene

Database IDs

• CAS Number: 20731-74-2
• MDL Number: MFCD00068009
• PubChem SID: 162069846
• PubChem CID: 519806

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3819048
• LogD (pH = 7.4): 2.3819048
• Log P: 2.3819048
• Molar Refractivity: 35.9227 cm^3
• Polarizability: 13.861689 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1

PROPERTIES

Safety Information

• Storage Warning: Irritant