1,3-dimethyl 5-isothiocyanatobenzene-1,3-dicarboxylate

• ChemBase ID: 58044
• Molecular Formular: C11H9NO4S
• Molecular Mass: 251.25846
• Monoisotopic Mass: 251.02522877
• SMILES: c1(C(=O)OC)cc(C(=O)OC)cc(N=C=S)c1
• Canonical SMILES: S=C=Nc1cc(cc(c1)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C11H9NO4S/c1-15-10(13)7-3-8(11(14)16-2)5-9(4-7)12-6-17/h3-5H,1-2H3
• InChIKey: SEFVBTNZOHDLLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 5-isothiocyanatobenzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 5-isothiocyanatobenzene-1,3-dicarboxylate
• Synonyms: Dimethyl 5-isothiocyanatoisophthalate

Database IDs

• MDL Number: MFCD06809670
• PubChem SID: 162062807
• PubChem CID: 613375

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0020247
• LogD (pH = 7.4): 3.002025
• Log P: 3.002025
• Molar Refractivity: 67.1715 cm^3
• Polarizability: 24.896059 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false