2-(1-isothiocyanatoethyl)thiophene

• ChemBase ID: 268524
• Molecular Formular: C7H7NS2
• Molecular Mass: 169.26718
• Monoisotopic Mass: 169.00199123
• SMILES: C(=NC(c1sccc1)C)=S
• Canonical SMILES: S=C=NC(c1cccs1)C
• InChI: InChI=1S/C7H7NS2/c1-6(8-5-9)7-3-2-4-10-7/h2-4,6H,1H3
• InChIKey: FNULICTWRLOKEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12195531
• PubChem SID: 164324434
• PubChem CID: 43534530

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1235795
• LogD (pH = 7.4): 3.1235795
• Log P: 3.1235795
• Molar Refractivity: 47.2504 cm^3
• Polarizability: 18.375435 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.159

Product Information

• Purity: 95%