4-[(2-aminobutyl)sulfanyl]-1,2-dimethylbenzene

• ChemBase ID: 242582
• Molecular Formular: C12H19NS
• Molecular Mass: 209.35096
• Monoisotopic Mass: 209.12382061
• SMILES: c1(c(ccc(c1)SCC(N)CC)C)C
• Canonical SMILES: CCC(CSc1ccc(c(c1)C)C)N
• InChI: InChI=1S/C12H19NS/c1-4-11(13)8-14-12-6-5-9(2)10(3)7-12/h5-7,11H,4,8,13H2,1-3H3
• InChIKey: AGCIHLAIYXOLGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-aminobutyl)sulfanyl]-1,2-dimethylbenzene
• IUPAC Traditional name: 4-[(2-aminobutyl)sulfanyl]-1,2-dimethylbenzene
• Synonyms: 4-[(2-aminobutyl)sulfanyl]-1,2-dimethylbenzene

Database IDs

• MDL Number: MFCD20374158
• PubChem SID: 164298492
• PubChem CID: 64649936

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.4997942
• LogD (pH = 7.4): 1.189072
• Log P: 3.5107338
• Molar Refractivity: 65.9951 cm^3
• Polarizability: 25.842726 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.529

Product Information

• Purity: 95%