3-(methylsulfanyl)butan-1-amine

• ChemBase ID: 268116
• Molecular Formular: C5H13NS
• Molecular Mass: 119.22842
• Monoisotopic Mass: 119.07687042
• SMILES: S(C(CCN)C)C
• Canonical SMILES: CC(SC)CCN
• InChI: InChI=1S/C5H13NS/c1-5(7-2)3-4-6/h5H,3-4,6H2,1-2H3
• InChIKey: RWDNYBMVODCOAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07786667
• PubChem SID: 164324026
• PubChem CID: 47003226

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.3277159
• LogD (pH = 7.4): -1.8880979
• Log P: 0.6955745
• Molar Refractivity: 36.2241 cm^3
• Polarizability: 14.540066 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%