1-(thiophen-2-yl)ethane-1-thiol

• ChemBase ID: 277577
• Molecular Formular: C6H8S2
• Molecular Mass: 144.25772
• Monoisotopic Mass: 144.00674226
• SMILES: c1(sccc1)C(S)C
• Canonical SMILES: CC(c1cccs1)S
• InChI: InChI=1S/C6H8S2/c1-5(7)6-3-2-4-8-6/h2-5,7H,1H3
• InChIKey: NCCCTQRHFVSOMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-yl)ethane-1-thiol
• IUPAC Traditional name: 1-(thiophen-2-yl)ethanethiol
• Synonyms: 1-(thiophen-2-yl)ethane-1-thiol

Database IDs

• MDL Number: MFCD00142373
• PubChem SID: 164333487
• PubChem CID: 2724626

CALCULATED PROPERTIES

• Acid pKa: 9.734187
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.6829205
• LogD (pH = 7.4): 2.6810813
• Log P: 2.6829438
• Molar Refractivity: 40.3374 cm^3
• Polarizability: 15.714669 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.369

Product Information

• Purity: 95%