3-(phenylsulfanyl)thiophene

• ChemBase ID: 82656
• Molecular Formular: C10H8S2
• Molecular Mass: 192.30052
• Monoisotopic Mass: 192.00674226
• SMILES: s1cc(cc1)Sc1ccccc1
• Canonical SMILES: c1ccc(cc1)Sc1cscc1
• InChI: InChI=1S/C10H8S2/c1-2-4-9(5-3-1)12-10-6-7-11-8-10/h1-8H
• InChIKey: WQYNBKIZHCGYCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylsulfanyl)thiophene
• IUPAC Traditional name: 3-(phenylsulfanyl)thiophene
• Synonyms: 3-(Phenylsulphanyl)thiophene; 3-(Phenylthio)thiophene; 3-(Phenylmercapto)thiophene; Phenyl 3-thienyl sulfide; 3-(Phenylthio)thiophene; 3-(苯硫基)噻吩

Database IDs

• CAS Number: 16718-11-9
• MDL Number: MFCD00052043
• PubChem SID: 162069775
• PubChem CID: 2778902

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9424372
• LogD (pH = 7.4): 3.9424372
• Log P: 3.9424372
• Molar Refractivity: 55.8479 cm^3
• Polarizability: 21.618698 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110-112°C; 111-112°C/0.6mm

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 23-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%