[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)sulfanyl]methanimidamide

• ChemBase ID: 116459
• Molecular Formular: C10H12N2O2S
• Molecular Mass: 224.27948
• Monoisotopic Mass: 224.06194863
• SMILES: O1c2c(OCC1CSC(=N)N)cccc2
• Canonical SMILES: NC(=N)SCC1COc2c(O1)cccc2
• InChI: InChI=1S/C10H12N2O2S/c11-10(12)15-6-7-5-13-8-3-1-2-4-9(8)14-7/h1-4,7H,5-6H2,(H3,11,12)
• InChIKey: YNHSHETUOFYTPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)sulfanyl]methanimidamide
• IUPAC Traditional name: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)sulfanylmethanimidamide
• Synonyms: 2,3-Dihydro-1,4-benzodioxin-2-ylmethyl imidothiocarbamate metanesulfonate

Database IDs

• MDL Number: MFCD16661155
• PubChem SID: 162100998
• PubChem CID: 2863065

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8860829
• LogD (pH = 7.4): -0.81540453
• Log P: 1.5283955
• Molar Refractivity: 69.8991 cm^3
• Polarizability: 23.279015 Å^3
• Polar Surface Area: 68.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.848

Product Information

• Purity: 95+%
• Salt Data: CH3SO3H