3-(butylsulfanyl)butan-1-amine

• ChemBase ID: 35673
• Molecular Formular: C8H19NS
• Molecular Mass: 161.30816
• Monoisotopic Mass: 161.12382061
• SMILES: S(C(CCN)C)CCCC
• Canonical SMILES: CCCCSC(CCN)C
• InChI: InChI=1S/C8H19NS/c1-3-4-7-10-8(2)5-6-9/h8H,3-7,9H2,1-2H3
• InChIKey: MJOKXMNJUVAMMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(butylsulfanyl)butan-1-amine
• IUPAC Traditional name: 3-(butylsulfanyl)butan-1-amine
• Synonyms: 3-(Butylthio)butan-1-amine

Database IDs

• MDL Number: MFCD12027338
• PubChem SID: 160998980
• PubChem CID: 25219752

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1075947
• LogD (pH = 7.4): -0.6679735
• Log P: 1.9156955
• Molar Refractivity: 50.1469 cm^3
• Polarizability: 20.08014 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false