butyl 4-isothiocyanatobenzoate

• ChemBase ID: 122026
• Molecular Formular: C12H13NO2S
• Molecular Mass: 235.30212
• Monoisotopic Mass: 235.06669966
• SMILES: C(=Nc1ccc(C(=O)OCCCC)cc1)=S
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)N=C=S
• InChI: InChI=1S/C12H13NO2S/c1-2-3-8-15-12(14)10-4-6-11(7-5-10)13-9-16/h4-7H,2-3,8H2,1H3
• InChIKey: CKWAGJXYHKPLKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 4-isothiocyanatobenzoate
• IUPAC Traditional name: butyl 4-isothiocyanatobenzoate
• Synonyms: butyl 4-isothiocyanatobenzoate

Database IDs

• PubChem SID: 162216379
• PubChem CID: 8022494

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3224463
• LogD (pH = 7.4): 4.322447
• Log P: 4.322447
• Molar Refractivity: 69.0198 cm^3
• Polarizability: 25.96535 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true