4,4,4-trifluoro-1-(thian-2-yl)butane-1,3-dione

C9H11F3O2S — CID 54204503

IUPAC4,4,4-trifluoro-1-(thian-2-yl)butane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)C1CCCCS1
InChIInChI=1S/C9H11F3O2S/c10-9(11,12)8(14)5-6(13)7-3-1-2-4-15-7/h7H,1-5H2
InChIKeyPROFYPSYCSBMOI-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.36
Rot. Bonds3

About 4,4,4-trifluoro-1-(thian-2-yl)butane-1,3-dione

4,4,4-trifluoro-1-(thian-2-yl)butane-1,3-dione (PubChem CID 54204503) has the molecular formula C9H11F3O2S and a molecular weight of 240.25 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(thian-2-yl)butane-1,3-dione.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(thian-2-yl)butane-1,3-dione
PubChem CID54204503
Molecular FormulaC9H11F3O2S
Molecular Weight240.25 g/mol
Exact Mass240.04
IUPAC Name4,4,4-trifluoro-1-(thian-2-yl)butane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)C1CCCCS1
InChIInChI=1S/C9H11F3O2S/c10-9(11,12)8(14)5-6(13)7-3-1-2-4-15-7/h7H,1-5H2
InChIKeyPROFYPSYCSBMOI-UHFFFAOYSA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.36
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 4,4,4-trifluoro-1-(thian-2-yl)butane-1,3-dione?
The IUPAC name of 4,4,4-trifluoro-1-(thian-2-yl)butane-1,3-dione (CID 54204503) is 4,4,4-trifluoro-1-(thian-2-yl)butane-1,3-dione.
What is the SMILES notation for 4,4,4-trifluoro-1-(thian-2-yl)butane-1,3-dione?
The canonical SMILES for 4,4,4-trifluoro-1-(thian-2-yl)butane-1,3-dione is O=C(CC(=O)C(F)(F)F)C1CCCCS1.
What is the InChIKey of 4,4,4-trifluoro-1-(thian-2-yl)butane-1,3-dione?
The InChIKey is PROFYPSYCSBMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O2S/c10-9(11,12)8(14)5-6(13)7-3-1-2-4-15-7/h7H,1-5H2.
What are the key properties of 4,4,4-trifluoro-1-(thian-2-yl)butane-1,3-dione?
4,4,4-trifluoro-1-(thian-2-yl)butane-1,3-dione has a molecular weight of 240.25 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(thian-2-yl)butane-1,3-dione is sourced from PubChem (CID 54204503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).