4,4,5,5,5-pentafluoro-3-imino-1-thiophen-2-ylpentan-1-one

C9H6F5NOS — CID 7367475

IUPAC4,4,5,5,5-pentafluoro-3-imino-1-thiophen-2-ylpentan-1-one
SMILES[H]/N=C(/CC(=O)c1cccs1)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F5NOS/c10-8(11,9(12,13)14)7(15)4-5(16)6-2-1-3-17-6/h1-3,15H,4H2/b15-7-
InChIKeyIGKVXNXZLFRJKD-CHHVJCJISA-N
MW271.21 g/mol
LogP3.54
Rot. Bonds4

About 4,4,5,5,5-pentafluoro-3-imino-1-thiophen-2-ylpentan-1-one

4,4,5,5,5-pentafluoro-3-imino-1-thiophen-2-ylpentan-1-one (PubChem CID 7367475) has the molecular formula C9H6F5NOS and a molecular weight of 271.21 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoro-3-imino-1-thiophen-2-ylpentan-1-one.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoro-3-imino-1-thiophen-2-ylpentan-1-one
PubChem CID7367475
Molecular FormulaC9H6F5NOS
Molecular Weight271.21 g/mol
Exact Mass271.01
IUPAC Name4,4,5,5,5-pentafluoro-3-imino-1-thiophen-2-ylpentan-1-one
SMILES[H]/N=C(/CC(=O)c1cccs1)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F5NOS/c10-8(11,9(12,13)14)7(15)4-5(16)6-2-1-3-17-6/h1-3,15H,4H2/b15-7-
InChIKeyIGKVXNXZLFRJKD-CHHVJCJISA-N
XLogP3.54
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.21
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,5-pentafluoro-3-imino-1-thiophen-2-ylpentan-1-one?
The IUPAC name of 4,4,5,5,5-pentafluoro-3-imino-1-thiophen-2-ylpentan-1-one (CID 7367475) is 4,4,5,5,5-pentafluoro-3-imino-1-thiophen-2-ylpentan-1-one.
What is the SMILES notation for 4,4,5,5,5-pentafluoro-3-imino-1-thiophen-2-ylpentan-1-one?
The canonical SMILES for 4,4,5,5,5-pentafluoro-3-imino-1-thiophen-2-ylpentan-1-one is [H]/N=C(/CC(=O)c1cccs1)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,5-pentafluoro-3-imino-1-thiophen-2-ylpentan-1-one?
The InChIKey is IGKVXNXZLFRJKD-CHHVJCJISA-N. The full InChI is InChI=1S/C9H6F5NOS/c10-8(11,9(12,13)14)7(15)4-5(16)6-2-1-3-17-6/h1-3,15H,4H2/b15-7-.
What are the key properties of 4,4,5,5,5-pentafluoro-3-imino-1-thiophen-2-ylpentan-1-one?
4,4,5,5,5-pentafluoro-3-imino-1-thiophen-2-ylpentan-1-one has a molecular weight of 271.21 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoro-3-imino-1-thiophen-2-ylpentan-1-one is sourced from PubChem (CID 7367475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).