2-(1-isothiocyanatoethyl)oxolane

• ChemBase ID: 268793
• Molecular Formular: C7H11NOS
• Molecular Mass: 157.23334
• Monoisotopic Mass: 157.05613498
• SMILES: C(=NC(C1OCCC1)C)=S
• Canonical SMILES: S=C=NC(C1CCCO1)C
• InChI: InChI=1S/C7H11NOS/c1-6(8-5-10)7-3-2-4-9-7/h6-7H,2-4H2,1H3
• InChIKey: AZSLONXMXZZZTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12195440
• PubChem SID: 164324703
• PubChem CID: 43534159

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9048141
• LogD (pH = 7.4): 1.9048141
• Log P: 1.9048141
• Molar Refractivity: 44.0026 cm^3
• Polarizability: 17.462107 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.697

Product Information

• Purity: 95%