diphenyl-λ4-sulfanimine hydrate

• ChemBase ID: 149971
• Molecular Formular: C12H13NOS
• Molecular Mass: 219.30272
• Monoisotopic Mass: 219.07178504
• SMILES: c1ccc(cc1)S(=N)c1ccccc1.O
• Canonical SMILES: N=S(c1ccccc1)c1ccccc1.O
• InChI: InChI=1S/C12H11NS.H2O/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10,13H;1H2
• InChIKey: YLGYIQQZVOCMDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl-λ^4-sulfanimine hydrate
• IUPAC Traditional name: diphenyl-λ^4-sulfanimine hydrate
• Synonyms: S,S-Diphenylsulfilimine monohydrate; S,S-二苯基硫亚胺 一水合物

Database IDs

• CAS Number: 68837-61-6
• MDL Number: MFCD00149076
• Beilstein Number: 2043848
• PubChem SID: 162244133; 24853884
• PubChem CID: 11435938

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.149148
• LogD (pH = 7.4): 2.607154
• Log P: 2.8005147
• Molar Refractivity: 61.2355 cm^3
• Polarizability: 24.227694 Å^3
• Polar Surface Area: 23.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-71 °C(lit.)
• Flash Point: >235 °C; >455 °F

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273

Product Information

• Purity: 97%
• Linear Formula: (C6H5)2S=NH · H2O

DETAILS

Sigma Aldrich - 232173

Application
Versatile synthetic tool.
Packaging
1 g in glass bottle