4-(1,3-dithiolan-2-yl)-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 84418
• Molecular Formular: C10H12N2OS2
• Molecular Mass: 240.34508
• Monoisotopic Mass: 240.03910501
• SMILES: S1C(c2ccc(cc2)/C(=N/O)/N)SCC1
• Canonical SMILES: O/N=C(/c1ccc(cc1)C1SCCS1)\N
• InChI: InChI=1S/C10H12N2OS2/c11-9(12-13)7-1-3-8(4-2-7)10-14-5-6-15-10/h1-4,10,13H,5-6H2,(H2,11,12)
• InChIKey: AXEYECLLPRETIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dithiolan-2-yl)-N'-hydroxybenzene-1-carboximidamide; (Z)-4-(1,3-dithiolan-2-yl)-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: 4-(1,3-dithiolan-2-yl)-N'-hydroxybenzenecarboximidamide; (Z)-4-(1,3-dithiolan-2-yl)-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 4-(1,3-dithiolan-2-yl)-N'-hydroxybenzenecarboximidamide 95%; 4-(1,3-dithiolan-2-yl)-N'-hydroxybenzenecarboximidamide

Database IDs

• CAS Number: 175204-51-0
• MDL Number: MFCD00125237
• PubChem SID: 162071534
• PubChem CID: 9582373

CALCULATED PROPERTIES

• Acid pKa: 9.78668
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8365704
• LogD (pH = 7.4): 1.9529372
• Log P: 1.9567814
• Molar Refractivity: 66.9636 cm^3
• Polarizability: 25.634579 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%