2-(methylsulfanyl)thiophene

• ChemBase ID: 88573
• Molecular Formular: C5H6S2
• Molecular Mass: 130.23114
• Monoisotopic Mass: 129.99109219
• SMILES: s1c(ccc1)SC
• Canonical SMILES: CSc1cccs1
• InChI: InChI=1S/C5H6S2/c1-6-5-3-2-4-7-5/h2-4H,1H3
• InChIKey: ZLSMPEVZXWDWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)thiophene
• IUPAC Traditional name: 2-(methylsulfanyl)thiophene
• Synonyms: 2-(Methylthio)thiophene; 2-(Methylmercapto)thiophene; Methyl 2-thienyl sulfide; 2-(Methylthio)thiophene; 2-(甲基硫代)噻吩

Database IDs

• CAS Number: 5780-36-9
• MDL Number: MFCD00052382
• Beilstein Number: 106272
• PubChem SID: 162075499
• PubChem CID: 79844

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.547901
• LogD (pH = 7.4): 2.547901
• Log P: 2.547901
• Molar Refractivity: 35.0826 cm^3
• Polarizability: 13.876011 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82-84°C/15mm; 82-84°C/15mm
• Refractive Index: 1.5960

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN3334
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 36/37
• Safety Statements: 23-26
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H319-H335
• GHS Precautionary statements: P261-P280-P305+P351+P338-P304+P340-P405-P501A

Product Information

• Purity: 97%