methyl 5-[(carbamimidoylsulfanyl)methyl]furan-2-carboxylate

• ChemBase ID: 265000
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: c1(oc(cc1)CSC(=N)N)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(o1)CSC(=N)N
• InChI: InChI=1S/C8H10N2O3S/c1-12-7(11)6-3-2-5(13-6)4-14-8(9)10/h2-3H,4H2,1H3,(H3,9,10)
• InChIKey: NRXCJQXKEOIFOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(carbamimidoylsulfanyl)methyl]furan-2-carboxylate
• IUPAC Traditional name: methyl 5-[(carbamimidoylsulfanyl)methyl]furan-2-carboxylate
• Synonyms: methyl 5-[(carbamimidoylsulfanyl)methyl]furan-2-carboxylate

Database IDs

• MDL Number: MFCD02228730
• PubChem SID: 164320910
• PubChem CID: 3138594

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5523983
• LogD (pH = 7.4): -1.4746597
• Log P: 0.8619729
• Molar Refractivity: 64.0888 cm^3
• Polarizability: 20.339127 Å^3
• Polar Surface Area: 89.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.289

Product Information

• Purity: 95%