2-(1-isothiocyanatopropyl)thiophene

• ChemBase ID: 275643
• Molecular Formular: C8H9NS2
• Molecular Mass: 183.29376
• Monoisotopic Mass: 183.01764129
• SMILES: C(=NC(c1sccc1)CC)=S
• Canonical SMILES: CCC(c1cccs1)N=C=S
• InChI: InChI=1S/C8H9NS2/c1-2-7(9-6-10)8-4-3-5-11-8/h3-5,7H,2H2,1H3
• InChIKey: KATCHVMZAHTNPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-isothiocyanatopropyl)thiophene
• IUPAC Traditional name: 2-(1-isothiocyanatopropyl)thiophene
• Synonyms: 2-(1-isothiocyanatopropyl)thiophene

Database IDs

• MDL Number: MFCD14681384
• PubChem SID: 164331553
• PubChem CID: 54593795

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.646102
• LogD (pH = 7.4): 3.646102
• Log P: 3.646102
• Molar Refractivity: 51.7744 cm^3
• Polarizability: 20.218412 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.688

Product Information

• Purity: 95%