1-ethoxy-2-isothiocyanatoethane

• ChemBase ID: 267987
• Molecular Formular: C5H9NOS
• Molecular Mass: 131.19606
• Monoisotopic Mass: 131.04048491
• SMILES: C(=S)=NCCOCC
• Canonical SMILES: CCOCCN=C=S
• InChI: InChI=1S/C5H9NOS/c1-2-7-4-3-6-5-8/h2-4H2,1H3
• InChIKey: CFUAEWAXXXGVBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxy-2-isothiocyanatoethane
• IUPAC Traditional name: 1-ethoxy-2-isothiocyanatoethane
• Synonyms: 1-ethoxy-2-isothiocyanatoethane

Database IDs

• MDL Number: MFCD12079990
• PubChem SID: 164323897
• PubChem CID: 533970

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3794825
• LogD (pH = 7.4): 1.3794825
• Log P: 1.3794825
• Molar Refractivity: 37.1212 cm^3
• Polarizability: 14.507159 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.213

Product Information

• Purity: 95%