[4-(phenylsulfanyl)phenyl]methanamine

• ChemBase ID: 241796
• Molecular Formular: C13H13NS
• Molecular Mass: 215.31402
• Monoisotopic Mass: 215.07687042
• SMILES: S(c1ccc(cc1)CN)c1ccccc1
• Canonical SMILES: NCc1ccc(cc1)Sc1ccccc1
• InChI: InChI=1S/C13H13NS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H,10,14H2
• InChIKey: OEDXLXUXHSCZKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(phenylsulfanyl)phenyl]methanamine
• IUPAC Traditional name: [4-(phenylsulfanyl)phenyl]methanamine
• Synonyms: [4-(phenylsulfanyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD12191899
• PubChem SID: 164297706
• PubChem CID: 12842469

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.30405167
• LogD (pH = 7.4): 1.2753032
• Log P: 3.2877638
• Molar Refractivity: 67.2155 cm^3
• Polarizability: 26.39867 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.432

Product Information

• Purity: 95%