3-[(cyclopentylmethyl)sulfanyl]aniline

• ChemBase ID: 241285
• Molecular Formular: C12H17NS
• Molecular Mass: 207.33508
• Monoisotopic Mass: 207.10817055
• SMILES: S(c1cc(N)ccc1)CC1CCCC1
• Canonical SMILES: Nc1cccc(c1)SCC1CCCC1
• InChI: InChI=1S/C12H17NS/c13-11-6-3-7-12(8-11)14-9-10-4-1-2-5-10/h3,6-8,10H,1-2,4-5,9,13H2
• InChIKey: UAUYASGJFKWCOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18271036
• PubChem SID: 164297195
• PubChem CID: 63119418

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3216474
• LogD (pH = 7.4): 3.3382576
• Log P: 3.3384736
• Molar Refractivity: 64.7105 cm^3
• Polarizability: 24.861315 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.565

Product Information

• Purity: 95%