2-phenylmethanesulfinylethan-1-amine

• ChemBase ID: 272402
• Molecular Formular: C9H13NOS
• Molecular Mass: 183.27062
• Monoisotopic Mass: 183.07178504
• SMILES: S(=O)(Cc1ccccc1)CCN
• Canonical SMILES: NCCS(=O)Cc1ccccc1
• InChI: InChI=1S/C9H13NOS/c10-6-7-12(11)8-9-4-2-1-3-5-9/h1-5H,6-8,10H2
• InChIKey: TXOQYDGOZNSRSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylmethanesulfinylethan-1-amine
• IUPAC Traditional name: 2-phenylmethanesulfinylethanamine
• Synonyms: 2-(phenylmethane)sulfinylethan-1-amine

Database IDs

• MDL Number: MFCD14612871
• PubChem SID: 164328312
• PubChem CID: 20369698

CALCULATED PROPERTIES

• Acid pKa: 19.576998
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0814197
• LogD (pH = 7.4): -1.7698888
• Log P: -0.1759979
• Molar Refractivity: 53.3426 cm^3
• Polarizability: 20.996862 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.163

Product Information

• Purity: 95%