2-(methylsulfanyl)propan-1-amine

• ChemBase ID: 242217
• Molecular Formular: C4H11NS
• Molecular Mass: 105.20184
• Monoisotopic Mass: 105.06122036
• SMILES: S(C(CN)C)C
• Canonical SMILES: CC(SC)CN
• InChI: InChI=1S/C4H11NS/c1-4(3-5)6-2/h4H,3,5H2,1-2H3
• InChIKey: PJHRMQPEENZCPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)propan-1-amine
• IUPAC Traditional name: 2-(methylsulfanyl)propan-1-amine
• Synonyms: 2-(methylsulfanyl)propan-1-amine

Database IDs

• MDL Number: MFCD00041002
• PubChem SID: 164298127
• PubChem CID: 22450265

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.4518783
• LogD (pH = 7.4): -1.7419621
• Log P: 0.55766106
• Molar Refractivity: 31.4357 cm^3
• Polarizability: 12.694566 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.399

Product Information

• Purity: 95%