2-(1-isocyanatoethyl)-5-methylthiophene

• ChemBase ID: 240186
• Molecular Formular: C8H9NOS
• Molecular Mass: 167.22816
• Monoisotopic Mass: 167.04048491
• SMILES: s1c(ccc1C)C(N=C=O)C
• Canonical SMILES: CC(c1ccc(s1)C)N=C=O
• InChI: InChI=1S/C8H9NOS/c1-6-3-4-8(11-6)7(2)9-5-10/h3-4,7H,1-2H3
• InChIKey: YAGZNNPMCUPFPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-isocyanatoethyl)-5-methylthiophene
• IUPAC Traditional name: 2-(1-isocyanatoethyl)-5-methylthiophene
• Synonyms: 2-(1-isocyanatoethyl)-5-methylthiophene

Database IDs

• MDL Number: MFCD18269759
• PubChem SID: 164296096
• PubChem CID: 63109888

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6571708
• LogD (pH = 7.4): 2.6571708
• Log P: 2.6571708
• Molar Refractivity: 44.3158 cm^3
• Polarizability: 16.77974 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.768

Product Information

• Purity: 95%