1-isothiocyanato-4-[(4-nitrophenyl)sulfanyl]benzene

• ChemBase ID: 51966
• Molecular Formular: C13H8N2O2S2
• Molecular Mass: 288.34482
• Monoisotopic Mass: 288.00271951
• SMILES: S(c1ccc(cc1)N=C=S)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: S=C=Nc1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H8N2O2S2/c16-15(17)11-3-7-13(8-4-11)19-12-5-1-10(2-6-12)14-9-18/h1-8H
• InChIKey: XQXCSNLNVVAJRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-4-[(4-nitrophenyl)sulfanyl]benzene
• IUPAC Traditional name: 1-isothiocyanato-4-[(4-nitrophenyl)sulfanyl]benzene
• Synonyms: 4-Isothiocyanato-4'-nitrodiphenyl sulfide

Database IDs

• CAS Number: 19822-35-6
• MDL Number: MFCD00060547
• PubChem SID: 162056729
• PubChem CID: 625628

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1238036
• LogD (pH = 7.4): 5.1238046
• Log P: 5.1238046
• Molar Refractivity: 83.1297 cm^3
• Polarizability: 30.505346 Å^3
• Polar Surface Area: 58.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 124-126°C

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false