2-(thiophen-2-yl)ethanethioamide

• ChemBase ID: 259601
• Molecular Formular: C6H7NS2
• Molecular Mass: 157.25648
• Monoisotopic Mass: 157.00199123
• SMILES: C(c1sccc1)C(=S)N
• Canonical SMILES: NC(=S)Cc1cccs1
• InChI: InChI=1S/C6H7NS2/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H2,7,8)
• InChIKey: LUKDARXVJHRFMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)ethanethioamide
• IUPAC Traditional name: 2-(thiophen-2-yl)ethanethioamide
• Synonyms: 2-(thiophen-2-yl)ethanethioamide; 2-(2-Thienyl)thioacetamide

Database IDs

• MDL Number: MFCD08142190
• PubChem SID: 164315511
• PubChem CID: 5311924

CALCULATED PROPERTIES

• Acid pKa: 12.464684
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.6068025
• LogD (pH = 7.4): 1.6068058
• Log P: 1.6068025
• Molar Refractivity: 44.0686 cm^3
• Polarizability: 17.226227 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.16

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 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-P501

Product Information

• Purity: 95%; 97%