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

• ChemBase ID: 116509
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: c12oc(cc1cccc2OC)CSC(=N)N
• Canonical SMILES: COc1cccc2c1oc(c2)CSC(=N)N
• InChI: InChI=1S/C11H12N2O2S/c1-14-9-4-2-3-7-5-8(15-10(7)9)6-16-11(12)13/h2-5H,6H2,1H3,(H3,12,13)
• InChIKey: AQCWTQXURCPNDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(7-methoxy-1-benzofuran-2-yl)methyl]sulfanyl}methanimidamide
• IUPAC Traditional name: [(7-methoxy-1-benzofuran-2-yl)methyl]sulfanylmethanimidamide
• Synonyms: (7-Methoxy-1-benzofuran-2-yl)methyl imidothiocarbamate

Database IDs

• MDL Number: MFCD16653040
• PubChem SID: 162101789
• PubChem CID: 33678598

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.61466974
• LogD (pH = 7.4): -0.53693056
• Log P: 1.7997015
• Molar Refractivity: 74.9769 cm^3
• Polarizability: 25.855114 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.26

Product Information

• Purity: 95+%