[2-(phenylsulfanyl)phenyl]methanamine

• ChemBase ID: 271916
• Molecular Formular: C13H13NS
• Molecular Mass: 215.31402
• Monoisotopic Mass: 215.07687042
• SMILES: S(c1c(CN)cccc1)c1ccccc1
• Canonical SMILES: NCc1ccccc1Sc1ccccc1
• InChI: InChI=1S/C13H13NS/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-9H,10,14H2
• InChIKey: DJLYZQORDBVJFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(phenylsulfanyl)phenyl]methanamine
• IUPAC Traditional name: [2-(phenylsulfanyl)phenyl]methanamine
• Synonyms: [2-(phenylsulfanyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD12191901
• PubChem SID: 164327826
• PubChem CID: 14400279

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.32592025
• LogD (pH = 7.4): 1.4303116
• Log P: 3.2877638
• Molar Refractivity: 67.2155 cm^3
• Polarizability: 26.399788 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%