4-isothiocyanato-3,4-dihydro-2H-1-benzopyran

• ChemBase ID: 279021
• Molecular Formular: C10H9NOS
• Molecular Mass: 191.24956
• Monoisotopic Mass: 191.04048491
• SMILES: C(=NC1c2c(OCC1)cccc2)=S
• Canonical SMILES: S=C=NC1CCOc2c1cccc2
• InChI: InChI=1S/C10H9NOS/c13-7-11-9-5-6-12-10-4-2-1-3-8(9)10/h1-4,9H,5-6H2
• InChIKey: OQCVIJFYYMRDPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanato-3,4-dihydro-2H-1-benzopyran
• IUPAC Traditional name: 4-isothiocyanato-3,4-dihydro-2H-1-benzopyran
• Synonyms: 4-isothiocyanato-3,4-dihydro-2H-1-benzopyran

Database IDs

• MDL Number: MFCD16739519
• PubChem SID: 164334931
• PubChem CID: 54595099

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5846539
• LogD (pH = 7.4): 2.5846539
• Log P: 2.5846539
• Molar Refractivity: 54.9715 cm^3
• Polarizability: 21.51963 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.068

Product Information

• Purity: 95%