4,4-difluoro-1-thiophen-2-ylbutane-1,3-dione

C8H6F2O2S — CID 17024841

IUPAC4,4-difluoro-1-thiophen-2-ylbutane-1,3-dione
SMILESO=C(CC(=O)C(F)F)c1cccs1
InChIInChI=1S/C8H6F2O2S/c9-8(10)6(12)4-5(11)7-2-1-3-13-7/h1-3,8H,4H2
InChIKeyBYASAUCNBVCUOY-UHFFFAOYSA-N
MW204.20 g/mol
LogP2.16
Rot. Bonds4

About 4,4-difluoro-1-thiophen-2-ylbutane-1,3-dione

4,4-difluoro-1-thiophen-2-ylbutane-1,3-dione (PubChem CID 17024841) has the molecular formula C8H6F2O2S and a molecular weight of 204.20 g/mol. Its IUPAC name is 4,4-difluoro-1-thiophen-2-ylbutane-1,3-dione.

Molecular Properties

Compound Name4,4-difluoro-1-thiophen-2-ylbutane-1,3-dione
PubChem CID17024841
Molecular FormulaC8H6F2O2S
Molecular Weight204.20 g/mol
Exact Mass204.01
IUPAC Name4,4-difluoro-1-thiophen-2-ylbutane-1,3-dione
SMILESO=C(CC(=O)C(F)F)c1cccs1
InChIInChI=1S/C8H6F2O2S/c9-8(10)6(12)4-5(11)7-2-1-3-13-7/h1-3,8H,4H2
InChIKeyBYASAUCNBVCUOY-UHFFFAOYSA-N
XLogP2.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-thiophen-2-ylbutane-1,3-dione?
The IUPAC name of 4,4-difluoro-1-thiophen-2-ylbutane-1,3-dione (CID 17024841) is 4,4-difluoro-1-thiophen-2-ylbutane-1,3-dione.
What is the SMILES notation for 4,4-difluoro-1-thiophen-2-ylbutane-1,3-dione?
The canonical SMILES for 4,4-difluoro-1-thiophen-2-ylbutane-1,3-dione is O=C(CC(=O)C(F)F)c1cccs1.
What is the InChIKey of 4,4-difluoro-1-thiophen-2-ylbutane-1,3-dione?
The InChIKey is BYASAUCNBVCUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2O2S/c9-8(10)6(12)4-5(11)7-2-1-3-13-7/h1-3,8H,4H2.
What are the key properties of 4,4-difluoro-1-thiophen-2-ylbutane-1,3-dione?
4,4-difluoro-1-thiophen-2-ylbutane-1,3-dione has a molecular weight of 204.20 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-thiophen-2-ylbutane-1,3-dione is sourced from PubChem (CID 17024841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).