1-[(3-aminopropyl)sulfanyl]-4-methylbenzene

• ChemBase ID: 308838
• Molecular Formular: C10H15NS
• Molecular Mass: 181.2978
• Monoisotopic Mass: 181.09252049
• SMILES: c1(SCCCN)ccc(cc1)C
• Canonical SMILES: NCCCSc1ccc(cc1)C
• InChI: InChI=1S/C10H15NS/c1-9-3-5-10(6-4-9)12-8-2-7-11/h3-6H,2,7-8,11H2,1H3
• InChIKey: COIJEJZGZXPSIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-aminopropyl)sulfanyl]-4-methylbenzene
• IUPAC Traditional name: 1-[(3-aminopropyl)sulfanyl]-4-methylbenzene
• Synonyms: 3-[(4-methylphenyl)thio]-1-propanamine

Database IDs

• CAS Number: 67215-17-2
• MDL Number: MFCD09932894

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7493777
• LogD (pH = 7.4): -0.31449598
• Log P: 2.2740824
• Molar Refractivity: 56.7225 cm^3
• Polarizability: 22.2298 Å^3
• Polar Surface Area: 26.02 Å^2