3-(aminomethyl)-3-(methylsulfanyl)pentane

• ChemBase ID: 284147
• Molecular Formular: C7H17NS
• Molecular Mass: 147.28158
• Monoisotopic Mass: 147.10817055
• SMILES: C(SC)(CN)(CC)CC
• Canonical SMILES: CCC(SC)(CN)CC
• InChI: InChI=1S/C7H17NS/c1-4-7(5-2,6-8)9-3/h4-6,8H2,1-3H3
• InChIKey: QGDWWSHGPZGFCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-3-(methylsulfanyl)pentane
• IUPAC Traditional name: 3-(aminomethyl)-3-(methylsulfanyl)pentane
• Synonyms: 3-(aminomethyl)-3-(methylsulfanyl)pentane

Database IDs

• MDL Number: MFCD20502082
• PubChem SID: 180669678
• PubChem CID: 54595886

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1548207
• LogD (pH = 7.4): -0.48632056
• Log P: 1.8574582
• Molar Refractivity: 45.0941 cm^3
• Polarizability: 18.234184 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.856

Product Information

• Purity: 95%