3-(1H-imidazol-1-yl)propane-1-thiol

• ChemBase ID: 286678
• Molecular Formular: C6H10N2S
• Molecular Mass: 142.222
• Monoisotopic Mass: 142.05646933
• SMILES: n1cn(cc1)CCCS
• Canonical SMILES: SCCCn1cncc1
• InChI: InChI=1S/C6H10N2S/c9-5-1-3-8-4-2-7-6-8/h2,4,6,9H,1,3,5H2
• InChIKey: QODYVWRXWOBHIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-yl)propane-1-thiol
• IUPAC Traditional name: 3-(imidazol-1-yl)propane-1-thiol
• Synonyms: 3-(1H-imidazol-1-yl)propane-1-thiol

Database IDs

• MDL Number: MFCD14679074
• PubChem SID: 180672209
• PubChem CID: 20065721

CALCULATED PROPERTIES

• Acid pKa: 10.186943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.16681926
• LogD (pH = 7.4): 0.63033783
• Log P: 0.69967896
• Molar Refractivity: 41.0958 cm^3
• Polarizability: 15.639044 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.666

Product Information

• Purity: 95%