4-isocyanato-4-(thiophen-2-yl)oxane

• ChemBase ID: 77454
• Molecular Formular: C10H11NO2S
• Molecular Mass: 209.26484
• Monoisotopic Mass: 209.0510496
• SMILES: s1cccc1C1(CCOCC1)N=C=O
• Canonical SMILES: O=C=NC1(CCOCC1)c1cccs1
• InChI: InChI=1S/C10H11NO2S/c12-8-11-10(3-5-13-6-4-10)9-2-1-7-14-9/h1-2,7H,3-6H2
• InChIKey: CDJWJYYYKMFRFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-4-(thiophen-2-yl)oxane
• IUPAC Traditional name: 4-isocyanato-4-(thiophen-2-yl)oxane
• Synonyms: 4-(Thien-2-yl)tetrahydro-2H-pyran-4-yl isocyanate; 2-(4-Isocyanatotetrahydro-2H-pyran-4-yl)thiophene; 4-Isocyanato-4-(thien-2-yl)tetrahydro-2H-pyran

Database IDs

• CAS Number: 926921-63-3
• MDL Number: MFCD09879931
• PubChem SID: 162042326
• PubChem CID: 24229667

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4796897
• LogD (pH = 7.4): 1.4796897
• Log P: 1.4796897
• Molar Refractivity: 53.2058 cm^3
• Polarizability: 20.53482 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49.5-52.5°C

Safety Information

• Storage Warning: Toxic/Harmful/Keep Cold