ethyl 4-(carbamothioylmethoxy)benzoate

• ChemBase ID: 117711
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: C(=O)(c1ccc(OCC(=S)N)cc1)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)OCC(=S)N
• InChI: InChI=1S/C11H13NO3S/c1-2-14-11(13)8-3-5-9(6-4-8)15-7-10(12)16/h3-6H,2,7H2,1H3,(H2,12,16)
• InChIKey: XLHKQJIAVBGZQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(carbamothioylmethoxy)benzoate
• IUPAC Traditional name: ethyl 4-(carbamothioylmethoxy)benzoate
• Synonyms: ethyl 4-(2-amino-2-thioxoethoxy)benzoate

Database IDs

• MDL Number: MFCD16653281
• PubChem SID: 162089469
• PubChem CID: 45496687

CALCULATED PROPERTIES

• Acid pKa: 11.123838
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7260298
• LogD (pH = 7.4): 1.7261058
• Log P: 1.7367698
• Molar Refractivity: 65.1928 cm^3
• Polarizability: 25.518963 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.141

Product Information

• Purity: 95+%