5-isothiocyanatoquinoline

• ChemBase ID: 268648
• Molecular Formular: C10H6N2S
• Molecular Mass: 186.23304
• Monoisotopic Mass: 186.0251692
• SMILES: C(=Nc1c2c(nccc2)ccc1)=S
• Canonical SMILES: S=C=Nc1cccc2c1cccn2
• InChI: InChI=1S/C10H6N2S/c13-7-12-10-5-1-4-9-8(10)3-2-6-11-9/h1-6H
• InChIKey: PHYKIILAWGSZIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isothiocyanatoquinoline
• IUPAC Traditional name: 5-isothiocyanatoquinoline
• Synonyms: 5-isothiocyanatoquinoline

Database IDs

• MDL Number: MFCD11131112
• PubChem SID: 164324558
• PubChem CID: 28394688

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1473026
• LogD (pH = 7.4): 3.152657
• Log P: 3.1527257
• Molar Refractivity: 57.0422 cm^3
• Polarizability: 22.73597 Å^3
• Polar Surface Area: 25.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 3.597

Product Information

• Purity: 95%