(4-nitrophenyl)methanethiol

• ChemBase ID: 243141
• Molecular Formular: C7H7NO2S
• Molecular Mass: 169.20098
• Monoisotopic Mass: 169.01974947
• SMILES: [N+](=O)(c1ccc(cc1)CS)[O-]
• Canonical SMILES: SCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H7NO2S/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2
• InChIKey: ACFHLWCEZHYYKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitrophenyl)methanethiol
• IUPAC Traditional name: (4-nitrophenyl)methanethiol
• Synonyms: (4-nitrophenyl)methanethiol

Database IDs

• MDL Number: MFCD00024785
• PubChem SID: 164299051
• PubChem CID: 193619

CALCULATED PROPERTIES

• Acid pKa: 9.931158
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3972347
• LogD (pH = 7.4): 2.3960652
• Log P: 2.3972497
• Molar Refractivity: 46.2272 cm^3
• Polarizability: 17.092655 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.157

Product Information

• Purity: 95%