1-(3,3-difluoro-2H-thiophen-5-yl)butane-1,3-dione

C8H8F2O2S — CID 67647280

IUPAC1-(3,3-difluoro-2H-thiophen-5-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)C1=CC(F)(F)CS1
InChIInChI=1S/C8H8F2O2S/c1-5(11)2-6(12)7-3-8(9,10)4-13-7/h3H,2,4H2,1H3
InChIKeyDUFDMMJFMBRTCP-UHFFFAOYSA-N
MW206.21 g/mol
LogP1.80
Rot. Bonds3

About 1-(3,3-difluoro-2H-thiophen-5-yl)butane-1,3-dione

1-(3,3-difluoro-2H-thiophen-5-yl)butane-1,3-dione (PubChem CID 67647280) has the molecular formula C8H8F2O2S and a molecular weight of 206.21 g/mol. Its IUPAC name is 1-(3,3-difluoro-2H-thiophen-5-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(3,3-difluoro-2H-thiophen-5-yl)butane-1,3-dione
PubChem CID67647280
Molecular FormulaC8H8F2O2S
Molecular Weight206.21 g/mol
Exact Mass206.02
IUPAC Name1-(3,3-difluoro-2H-thiophen-5-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)C1=CC(F)(F)CS1
InChIInChI=1S/C8H8F2O2S/c1-5(11)2-6(12)7-3-8(9,10)4-13-7/h3H,2,4H2,1H3
InChIKeyDUFDMMJFMBRTCP-UHFFFAOYSA-N
XLogP1.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 51.80
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 1-(3,3-difluoro-2H-thiophen-5-yl)butane-1,3-dione?
The IUPAC name of 1-(3,3-difluoro-2H-thiophen-5-yl)butane-1,3-dione (CID 67647280) is 1-(3,3-difluoro-2H-thiophen-5-yl)butane-1,3-dione.
What is the SMILES notation for 1-(3,3-difluoro-2H-thiophen-5-yl)butane-1,3-dione?
The canonical SMILES for 1-(3,3-difluoro-2H-thiophen-5-yl)butane-1,3-dione is CC(=O)CC(=O)C1=CC(F)(F)CS1.
What is the InChIKey of 1-(3,3-difluoro-2H-thiophen-5-yl)butane-1,3-dione?
The InChIKey is DUFDMMJFMBRTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O2S/c1-5(11)2-6(12)7-3-8(9,10)4-13-7/h3H,2,4H2,1H3.
What are the key properties of 1-(3,3-difluoro-2H-thiophen-5-yl)butane-1,3-dione?
1-(3,3-difluoro-2H-thiophen-5-yl)butane-1,3-dione has a molecular weight of 206.21 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoro-2H-thiophen-5-yl)butane-1,3-dione is sourced from PubChem (CID 67647280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).