2-(1H-pyrazol-1-yl)ethane-1-thiol

• ChemBase ID: 286671
• Molecular Formular: C5H8N2S
• Molecular Mass: 128.19542
• Monoisotopic Mass: 128.04081927
• SMILES: n1(nccc1)CCS
• Canonical SMILES: SCCn1cccn1
• InChI: InChI=1S/C5H8N2S/c8-5-4-7-3-1-2-6-7/h1-3,8H,4-5H2
• InChIKey: DWLUCYMFCPJLGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14678914
• PubChem SID: 180672202
• PubChem CID: 23073039

CALCULATED PROPERTIES

• Acid pKa: 10.025264
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.80631983
• LogD (pH = 7.4): 0.8055101
• Log P: 0.8064658
• Molar Refractivity: 47.4363 cm^3
• Polarizability: 13.793092 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.651

Product Information

• Purity: 95%