4-[(3-methoxypropyl)sulfanyl]aniline

• ChemBase ID: 274049
• Molecular Formular: C10H15NOS
• Molecular Mass: 197.2972
• Monoisotopic Mass: 197.08743511
• SMILES: c1(SCCCOC)ccc(N)cc1
• Canonical SMILES: COCCCSc1ccc(cc1)N
• InChI: InChI=1S/C10H15NOS/c1-12-7-2-8-13-10-5-3-9(11)4-6-10/h3-6H,2,7-8,11H2,1H3
• InChIKey: MXUUBQRENKSQPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methoxypropyl)sulfanyl]aniline
• IUPAC Traditional name: 4-[(3-methoxypropyl)sulfanyl]aniline
• Synonyms: 4-[(3-methoxypropyl)sulfanyl]aniline

Database IDs

• MDL Number: MFCD12768288
• PubChem SID: 164329959
• PubChem CID: 51890157

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6463797
• LogD (pH = 7.4): 1.6812794
• Log P: 1.6817433
• Molar Refractivity: 59.4754 cm^3
• Polarizability: 22.569763 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.619

Product Information

• Purity: 95%