ethyl 2-isothiocyanatobenzoate

• ChemBase ID: 121595
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: c1(C(=O)OCC)c(N=C=S)cccc1
• Canonical SMILES: CCOC(=O)c1ccccc1N=C=S
• InChI: InChI=1S/C10H9NO2S/c1-2-13-10(12)8-5-3-4-6-9(8)11-7-14/h3-6H,2H2,1H3
• InChIKey: TYEPWLJHQLYWSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-isothiocyanatobenzoate
• IUPAC Traditional name: ethyl 2-isothiocyanatobenzoate
• Synonyms: ethyl 2-isothiocyanatobenzoate

Database IDs

• PubChem SID: 162215948
• PubChem CID: 523235

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3553557
• LogD (pH = 7.4): 3.355356
• Log P: 3.355356
• Molar Refractivity: 59.8948 cm^3
• Polarizability: 22.28407 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds