1-[(2-aminoethyl)sulfanyl]-4-methylbenzene

• ChemBase ID: 28477
• Molecular Formular: C9H13NS
• Molecular Mass: 167.27122
• Monoisotopic Mass: 167.07687042
• SMILES: c1(SCCN)ccc(cc1)C
• Canonical SMILES: NCCSc1ccc(cc1)C
• InChI: InChI=1S/C9H13NS/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5H,6-7,10H2,1H3
• InChIKey: UICHAGDPKJUFAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminoethyl)sulfanyl]-4-methylbenzene
• IUPAC Traditional name: 1-[(2-aminoethyl)sulfanyl]-4-methylbenzene
• Synonyms: 2-[(4-Methylphenyl)thio]ethanamine

Database IDs

• CAS Number: 42404-23-9
• MDL Number: MFCD04055859
• PubChem SID: 160991784
• PubChem CID: 420617

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9310461
• LogD (pH = 7.4): -0.0029059902
• Log P: 2.0582151
• Molar Refractivity: 52.0111 cm^3
• Polarizability: 20.38309 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
• Hydrophobicity(logP): 2.242

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%