1-ethoxy-3-isothiocyanatopropane

• ChemBase ID: 61965
• Molecular Formular: C6H11NOS
• Molecular Mass: 145.22264
• Monoisotopic Mass: 145.05613498
• SMILES: C(=S)=NCCCOCC
• Canonical SMILES: CCOCCCN=C=S
• InChI: InChI=1S/C6H11NOS/c1-2-8-5-3-4-7-6-9/h2-5H2,1H3
• InChIKey: SJVDIGVFWQSKFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxy-3-isothiocyanatopropane
• IUPAC Traditional name: 1-ethoxy-3-isothiocyanatopropane
• Synonyms: 1-Ethoxy-3-isothiocyanato-propane

Database IDs

• CAS Number: 94231-77-3
• MDL Number: MFCD03147410
• PubChem SID: 162027704
• PubChem CID: 1991431

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4394423
• LogD (pH = 7.4): 1.4394423
• Log P: 1.4394423
• Molar Refractivity: 41.9866 cm^3
• Polarizability: 16.349562 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.648

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%