4-(methylsulfanyl)butan-2-amine

• ChemBase ID: 276824
• Molecular Formular: C5H13NS
• Molecular Mass: 119.22842
• Monoisotopic Mass: 119.07687042
• SMILES: S(CCC(N)C)C
• Canonical SMILES: CSCCC(N)C
• InChI: InChI=1S/C5H13NS/c1-5(6)3-4-7-2/h5H,3-4,6H2,1-2H3
• InChIKey: FNVNAEIAPMSQRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)butan-2-amine
• IUPAC Traditional name: 4-(methylsulfanyl)butan-2-amine
• Synonyms: 4-(methylsulfanyl)butan-2-amine

Database IDs

• MDL Number: MFCD19214472
• PubChem SID: 164332734
• PubChem CID: 22979404

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.2279963
• LogD (pH = 7.4): -1.9196805
• Log P: 0.79935247
• Molar Refractivity: 36.1749 cm^3
• Polarizability: 14.539042 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.788

Product Information

• Purity: 95%