5-(phenylsulfanyl)benzene-1,3-diamine

• ChemBase ID: 37966
• Molecular Formular: C12H12N2S
• Molecular Mass: 216.30208
• Monoisotopic Mass: 216.07211939
• SMILES: c1(Sc2ccccc2)cc(cc(c1)N)N
• Canonical SMILES: Nc1cc(Sc2ccccc2)cc(c1)N
• InChI: InChI=1S/C12H12N2S/c13-9-6-10(14)8-12(7-9)15-11-4-2-1-3-5-11/h1-8H,13-14H2
• InChIKey: HNTINUIMKOOHJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(phenylsulfanyl)benzene-1,3-diamine
• IUPAC Traditional name: 5-(phenylsulfanyl)benzene-1,3-diamine
• Synonyms: 5-(Phenylthio)benzene-1,3-diamine

Database IDs

• MDL Number: MFCD01305380
• PubChem SID: 161001273
• PubChem CID: 4536766

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4359212
• LogD (pH = 7.4): 2.5032141
• Log P: 2.5041435
• Molar Refractivity: 68.1429 cm^3
• Polarizability: 25.265764 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false