2-(isothiocyanatomethyl)thiophene

• ChemBase ID: 231778
• Molecular Formular: C6H5NS2
• Molecular Mass: 155.2406
• Monoisotopic Mass: 154.98634117
• SMILES: C(=S)=NCc1sccc1
• Canonical SMILES: S=C=NCc1cccs1
• InChI: InChI=1S/C6H5NS2/c8-5-7-4-6-2-1-3-9-6/h1-3H,4H2
• InChIKey: OKJOHEAQGOKDDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(isothiocyanatomethyl)thiophene
• IUPAC Traditional name: 2-(isothiocyanatomethyl)thiophene
• Synonyms: 2-Isothiocyanatomethyl-thiophene

Database IDs

• CAS Number: 36810-92-1
• MDL Number: MFCD00128758
• PubChem SID: 164287688
• PubChem CID: 4644184

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7070045
• LogD (pH = 7.4): 2.7070045
• Log P: 2.7070045
• Molar Refractivity: 42.8316 cm^3
• Polarizability: 16.533249 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.85

Product Information

• Purity: 95%