{[(5-methoxy-1-benzofuran-2-yl)methyl]sulfanyl}methanimidamide

• ChemBase ID: 116507
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: o1c(cc2c1ccc(c2)OC)CSC(=N)N
• Canonical SMILES: COc1ccc2c(c1)cc(o2)CSC(=N)N
• InChI: InChI=1S/C11H12N2O2S/c1-14-8-2-3-10-7(4-8)5-9(15-10)6-16-11(12)13/h2-5H,6H2,1H3,(H3,12,13)
• InChIKey: MIAUYWVVPQGNGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(5-methoxy-1-benzofuran-2-yl)methyl]sulfanyl}methanimidamide
• IUPAC Traditional name: [(5-methoxy-1-benzofuran-2-yl)methyl]sulfanylmethanimidamide
• Synonyms: (5-Methoxy-1-benzofuran-2-yl)methyl imidothiocarbamate hydrobromide

Database IDs

• MDL Number: MFCD16660432
• PubChem SID: 162101829
• PubChem CID: 33678594

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.61466974
• LogD (pH = 7.4): -0.5369306
• Log P: 1.7997015
• Molar Refractivity: 74.9769 cm^3
• Polarizability: 25.8486 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.299

Product Information

• Purity: 95+%
• Salt Data: HBr