methyl 3-[(carbamimidoylsulfanyl)methyl]furan-2-carboxylate

• ChemBase ID: 252886
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: c1(c(cco1)CSC(=N)N)C(=O)OC
• Canonical SMILES: COC(=O)c1occc1CSC(=N)N
• InChI: InChI=1S/C8H10N2O3S/c1-12-7(11)6-5(2-3-13-6)4-14-8(9)10/h2-3H,4H2,1H3,(H3,9,10)
• InChIKey: LZMKIKOWXFMCED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(carbamimidoylsulfanyl)methyl]furan-2-carboxylate
• IUPAC Traditional name: methyl 3-[(carbamimidoylsulfanyl)methyl]furan-2-carboxylate
• Synonyms: methyl 3-({[amino(imino)methyl]thio}methyl)-2-furoate

Database IDs

• MDL Number: MFCD08691209
• PubChem SID: 164308796
• PubChem CID: 11820549

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3165426
• LogD (pH = 7.4): -1.2421249
• Log P: 1.0978793
• Molar Refractivity: 64.0573 cm^3
• Polarizability: 20.338318 Å^3
• Polar Surface Area: 89.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.29

Product Information

• Purity: 95%