3-(2,2,2-trifluoroacetyl)thian-4-one

C7H7F3O2S — CID 45081091

IUPAC3-(2,2,2-trifluoroacetyl)thian-4-one
SMILESO=C1CCSCC1C(=O)C(F)(F)F
InChIInChI=1S/C7H7F3O2S/c8-7(9,10)6(12)4-3-13-2-1-5(4)11/h4H,1-3H2
InChIKeyKZFIQOLOLYNACD-UHFFFAOYSA-N
MW212.19 g/mol
LogP1.44
Rot. Bonds1

About 3-(2,2,2-trifluoroacetyl)thian-4-one

3-(2,2,2-trifluoroacetyl)thian-4-one (PubChem CID 45081091) has the molecular formula C7H7F3O2S and a molecular weight of 212.19 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroacetyl)thian-4-one.

Molecular Properties

Compound Name3-(2,2,2-trifluoroacetyl)thian-4-one
PubChem CID45081091
Molecular FormulaC7H7F3O2S
Molecular Weight212.19 g/mol
Exact Mass212.01
IUPAC Name3-(2,2,2-trifluoroacetyl)thian-4-one
SMILESO=C1CCSCC1C(=O)C(F)(F)F
InChIInChI=1S/C7H7F3O2S/c8-7(9,10)6(12)4-3-13-2-1-5(4)11/h4H,1-3H2
InChIKeyKZFIQOLOLYNACD-UHFFFAOYSA-N
XLogP1.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.19
LogP ≤ 51.44
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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Related Compounds

3-Acetyltetrahydro-2H-thiopyran-2-one
CID 130026618
4,4,4-Trifluoro-1-(thian-3-yl)butane-1,3-dione
CID 54490592
2,2,2-Trifluoro-1-(thian-3-yl)ethan-1-one
CID 70310949
5-(Difluoromethyl)-3-ethylthiolane-2,4-dione
CID 174808871
3-Ethyl-5-(trifluoromethyl)thiolane-2,4-dione
CID 174884872
5-Methyl-3-(2,2,2-trifluoroethyl)thiolane-2,4-dione
CID 174884928
3-Acetyltetrahydrothiopyran-2,4-dione
CID 129740083
3,5-Bis(trifluoroacetyl)tetrahydrothiopyran-4-one
CID 53441790
1,1,1-Trifluoro-3-(thian-4-yl)propan-2-one
CID 83136546
1,1-Difluoro-3-(thian-4-yl)propan-2-one
CID 83136549
3-(2,2,2-Trifluoroethyl)thian-4-one
CID 83485054
4-(2,2,2-Trifluoroethyl)thian-3-one
CID 83485055

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroacetyl)thian-4-one?
The IUPAC name of 3-(2,2,2-trifluoroacetyl)thian-4-one (CID 45081091) is 3-(2,2,2-trifluoroacetyl)thian-4-one.
What is the SMILES notation for 3-(2,2,2-trifluoroacetyl)thian-4-one?
The canonical SMILES for 3-(2,2,2-trifluoroacetyl)thian-4-one is O=C1CCSCC1C(=O)C(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroacetyl)thian-4-one?
The InChIKey is KZFIQOLOLYNACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O2S/c8-7(9,10)6(12)4-3-13-2-1-5(4)11/h4H,1-3H2.
What are the key properties of 3-(2,2,2-trifluoroacetyl)thian-4-one?
3-(2,2,2-trifluoroacetyl)thian-4-one has a molecular weight of 212.19 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroacetyl)thian-4-one is sourced from PubChem (CID 45081091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).