[(2-aminoethyl)sulfanyl]benzene

• ChemBase ID: 24590
• Molecular Formular: C8H11NS
• Molecular Mass: 153.24464
• Monoisotopic Mass: 153.06122036
• SMILES: S(c1ccccc1)CCN
• Canonical SMILES: NCCSc1ccccc1
• InChI: InChI=1S/C8H11NS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7,9H2
• InChIKey: UBKQRASXZMLQRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-aminoethyl)sulfanyl]benzene
• IUPAC Traditional name: [(2-aminoethyl)sulfanyl]benzene
• Synonyms: 2-(phenylsulfanyl)-1-ethanamine; 2-(Phenylthio)ethanamine

Database IDs

• CAS Number: 2014-75-7
• MDL Number: MFCD00014824
• PubChem SID: 160987897
• PubChem CID: 37013

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4442505
• LogD (pH = 7.4): -0.5143277
• Log P: 1.5447937
• Molar Refractivity: 46.9699 cm^3
• Polarizability: 18.61821 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C; Oil
• Hydrophobicity(logP): 1.743

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%