methyl[4-(methylsulfanyl)butan-2-yl]amine

• ChemBase ID: 276828
• Molecular Formular: C6H15NS
• Molecular Mass: 133.255
• Monoisotopic Mass: 133.09252049
• SMILES: N(C(CCSC)C)C
• Canonical SMILES: CSCCC(NC)C
• InChI: InChI=1S/C6H15NS/c1-6(7-2)4-5-8-3/h6-7H,4-5H2,1-3H3
• InChIKey: MYFRYENLDLWAFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[4-(methylsulfanyl)butan-2-yl]amine
• IUPAC Traditional name: methyl[4-(methylsulfanyl)butan-2-yl]amine
• Synonyms: methyl[4-(methylsulfanyl)butan-2-yl]amine

Database IDs

• MDL Number: MFCD19686255
• PubChem SID: 164332738
• PubChem CID: 21048710

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.998993
• LogD (pH = 7.4): -1.5253419
• Log P: 1.2319329
• Molar Refractivity: 40.9495 cm^3
• Polarizability: 16.385197 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.056

Product Information

• Purity: 95%