4-[(2-aminoethyl)sulfanyl]-1,2-dimethylbenzene hydrochloride

• ChemBase ID: 236488
• Molecular Formular: C10H16ClNS
• Molecular Mass: 217.75874
• Monoisotopic Mass: 217.0691982
• SMILES: c1(c(ccc(c1)SCCN)C)C.Cl
• Canonical SMILES: NCCSc1ccc(c(c1)C)C.Cl
• InChI: InChI=1S/C10H15NS.ClH/c1-8-3-4-10(7-9(8)2)12-6-5-11;/h3-4,7H,5-6,11H2,1-2H3;1H
• InChIKey: FMPKWVMJAUAXDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-aminoethyl)sulfanyl]-1,2-dimethylbenzene hydrochloride
• IUPAC Traditional name: 4-[(2-aminoethyl)sulfanyl]-1,2-dimethylbenzene hydrochloride
• Synonyms: 2-[(3,4-dimethylphenyl)thio]ethanamine hydrochloride

Database IDs

• MDL Number: MFCD07289193
• PubChem SID: 164292398
• PubChem CID: 16195925

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4176247
• LogD (pH = 7.4): 0.51051587
• Log P: 2.5716364
• Molar Refractivity: 57.0523 cm^3
• Polarizability: 22.148958 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.691

Product Information

• Purity: 95%
• Salt Data: HCl