{1-[(4-methylphenyl)sulfanyl]cyclopentyl}methanamine

• ChemBase ID: 235527
• Molecular Formular: C13H19NS
• Molecular Mass: 221.36166
• Monoisotopic Mass: 221.12382061
• SMILES: S(C1(CN)CCCC1)c1ccc(cc1)C
• Canonical SMILES: NCC1(CCCC1)Sc1ccc(cc1)C
• InChI: InChI=1S/C13H19NS/c1-11-4-6-12(7-5-11)15-13(10-14)8-2-3-9-13/h4-7H,2-3,8-10,14H2,1H3
• InChIKey: WIQHRTCQIDULMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(4-methylphenyl)sulfanyl]cyclopentyl}methanamine
• IUPAC Traditional name: {1-[(4-methylphenyl)sulfanyl]cyclopentyl}methanamine
• Synonyms: {1-[(4-methylphenyl)sulfanyl]cyclopentyl}methanamine

Database IDs

• MDL Number: MFCD21684934
• PubChem SID: 164291437
• PubChem CID: 66066343

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.28504696
• LogD (pH = 7.4): 1.1128516
• Log P: 3.2850373
• Molar Refractivity: 68.2583 cm^3
• Polarizability: 27.029228 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.704

Product Information

• Purity: 95%