5-methyl-3-(2,2,2-trifluoroethyl)thiolane-2,4-dione

C7H7F3O2S — CID 174884928

IUPAC5-methyl-3-(2,2,2-trifluoroethyl)thiolane-2,4-dione
SMILESCC1SC(=O)C(CC(F)(F)F)C1=O
InChIInChI=1S/C7H7F3O2S/c1-3-5(11)4(6(12)13-3)2-7(8,9)10/h3-4H,2H2,1H3
InChIKeyNIFBQTYQZLHXQR-UHFFFAOYSA-N
MW212.19 g/mol
LogP1.79
Rot. Bonds1

About 5-methyl-3-(2,2,2-trifluoroethyl)thiolane-2,4-dione

5-methyl-3-(2,2,2-trifluoroethyl)thiolane-2,4-dione (PubChem CID 174884928) has the molecular formula C7H7F3O2S and a molecular weight of 212.19 g/mol. Its IUPAC name is 5-methyl-3-(2,2,2-trifluoroethyl)thiolane-2,4-dione.

Molecular Properties

Compound Name5-methyl-3-(2,2,2-trifluoroethyl)thiolane-2,4-dione
PubChem CID174884928
Molecular FormulaC7H7F3O2S
Molecular Weight212.19 g/mol
Exact Mass212.01
IUPAC Name5-methyl-3-(2,2,2-trifluoroethyl)thiolane-2,4-dione
SMILESCC1SC(=O)C(CC(F)(F)F)C1=O
InChIInChI=1S/C7H7F3O2S/c1-3-5(11)4(6(12)13-3)2-7(8,9)10/h3-4H,2H2,1H3
InChIKeyNIFBQTYQZLHXQR-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(Difluoromethyl)-3-ethylthiolane-2,4-dione
CID 174808871
3-Ethyl-5-(trifluoromethyl)thiolane-2,4-dione
CID 174884872
3-Acetyl-5-methylthiolan-2-one
CID 134879230
3-Propanoylthiolan-2-one
CID 134879484
3-(2-Methylpropanoyl)thiolan-2-one
CID 134895563
3-(Trifluoroacetyl)tetrahydrothiopyran-4-one
CID 45081091
alpha-Trifluoroacetyl-gamma-thiobutyrolactone
CID 55254749
2,2,2-Trifluoro-1-(thiolan-3-yl)ethan-1-one
CID 64164918
2,2-Difluoro-1-(2-methylthiolan-2-yl)ethanone
CID 81450300
2,2,2-Trifluoro-1-(2-methylthiolan-2-yl)ethanone
CID 81451377
4-(2,2,2-Trifluoroethyl)thiolan-3-one
CID 83195650
4-(3,3,3-Trifluoropropyl)thiolan-3-one
CID 83196378

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2,2,2-trifluoroethyl)thiolane-2,4-dione?
The IUPAC name of 5-methyl-3-(2,2,2-trifluoroethyl)thiolane-2,4-dione (CID 174884928) is 5-methyl-3-(2,2,2-trifluoroethyl)thiolane-2,4-dione.
What is the SMILES notation for 5-methyl-3-(2,2,2-trifluoroethyl)thiolane-2,4-dione?
The canonical SMILES for 5-methyl-3-(2,2,2-trifluoroethyl)thiolane-2,4-dione is CC1SC(=O)C(CC(F)(F)F)C1=O.
What is the InChIKey of 5-methyl-3-(2,2,2-trifluoroethyl)thiolane-2,4-dione?
The InChIKey is NIFBQTYQZLHXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O2S/c1-3-5(11)4(6(12)13-3)2-7(8,9)10/h3-4H,2H2,1H3.
What are the key properties of 5-methyl-3-(2,2,2-trifluoroethyl)thiolane-2,4-dione?
5-methyl-3-(2,2,2-trifluoroethyl)thiolane-2,4-dione has a molecular weight of 212.19 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2,2,2-trifluoroethyl)thiolane-2,4-dione is sourced from PubChem (CID 174884928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).