2-(prop-2-en-1-ylsulfanyl)ethan-1-amine

• ChemBase ID: 249021
• Molecular Formular: C5H11NS
• Molecular Mass: 117.21254
• Monoisotopic Mass: 117.06122036
• SMILES: C(=C)CSCCN
• Canonical SMILES: NCCSCC=C
• InChI: InChI=1S/C5H11NS/c1-2-4-7-5-3-6/h2H,1,3-6H2
• InChIKey: MMWBFUNZJZFKBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-en-1-ylsulfanyl)ethan-1-amine
• IUPAC Traditional name: 2-(prop-2-en-1-ylsulfanyl)ethanamine
• Synonyms: 2-(prop-2-en-1-ylsulfanyl)ethan-1-amine

Database IDs

• MDL Number: MFCD09944195
• PubChem SID: 164304931
• PubChem CID: 20495465

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.2107503
• LogD (pH = 7.4): -1.4420607
• Log P: 0.79438215
• Molar Refractivity: 36.2566 cm^3
• Polarizability: 14.307416 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.864

Product Information

• Purity: 95%