ethyl 4-amino-3-(cyanosulfanyl)benzoate

• ChemBase ID: 82820
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: N#CSc1cc(ccc1N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)SC#N)N
• InChI: InChI=1S/C10H10N2O2S/c1-2-14-10(13)7-3-4-8(12)9(5-7)15-6-11/h3-5H,2,12H2,1H3
• InChIKey: IDQBCVMRKWCDQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-3-(cyanosulfanyl)benzoate
• IUPAC Traditional name: ethyl 4-amino-3-(cyanosulfanyl)benzoate
• Synonyms: Ethyl 4-amino-3-thiocyanatobenzoate

Database IDs

• MDL Number: MFCD00209261
• PubChem SID: 162069939
• PubChem CID: 2779144

CALCULATED PROPERTIES

• Acid pKa: 18.499052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8019897
• LogD (pH = 7.4): 1.8020043
• Log P: 1.8020046
• Molar Refractivity: 61.3977 cm^3
• Polarizability: 22.495722 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true