2-(propanethioylamino)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate

C15H14F13NO2S — CID 54514910

About 2-(propanethioylamino)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate

2-(propanethioylamino)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate (PubChem CID 54514910) has the molecular formula C15H14F13NO2S and a molecular weight of 519.32 g/mol. Its IUPAC name is 2-(propanethioylamino)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate.

Molecular Properties

• Compound Name: 2-(propanethioylamino)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate
• PubChem CID: 54514910
• Molecular Formula: C15H14F13NO2S
• Molecular Weight: 519.32 g/mol
• Exact Mass: 519.05
• IUPAC Name: 2-(propanethioylamino)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate
• SMILES: C=C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCNC(=S)CC
• InChI: InChI=1S/C15H14F13NO2S/c1-3-8(32)29-4-5-31-9(30)7(2)6-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h2-6H2,1H3,(H,29,32)
• InChIKey: YLSZWAZOESKASS-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.32
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(propanethioylamino)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate?

The IUPAC name of 2-(propanethioylamino)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate (CID 54514910) is 2-(propanethioylamino)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate.

What is the SMILES notation for 2-(propanethioylamino)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate?

The canonical SMILES for 2-(propanethioylamino)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate is C=C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCNC(=S)CC.

What is the InChIKey of 2-(propanethioylamino)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate?

The InChIKey is YLSZWAZOESKASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F13NO2S/c1-3-8(32)29-4-5-31-9(30)7(2)6-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h2-6H2,1H3,(H,29,32).

What are the key properties of 2-(propanethioylamino)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate?

2-(propanethioylamino)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate has a molecular weight of 519.32 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(propanethioylamino)ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate is sourced from PubChem (CID 54514910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).