1,1-dioxo-3-(3,3,3-trifluoroprop-1-en-2-yl)thiolan-3-ol

C7H9F3O3S — CID 130564591

IUPAC1,1-dioxo-3-(3,3,3-trifluoroprop-1-en-2-yl)thiolan-3-ol
SMILESC=C(C(F)(F)F)C1(O)CCS(=O)(=O)C1
InChIInChI=1S/C7H9F3O3S/c1-5(7(8,9)10)6(11)2-3-14(12,13)4-6/h11H,1-4H2
InChIKeyXMFRVLDVZFPNSW-UHFFFAOYSA-N
MW230.21 g/mol
LogP0.65
Rot. Bonds1

About 1,1-dioxo-3-(3,3,3-trifluoroprop-1-en-2-yl)thiolan-3-ol

1,1-dioxo-3-(3,3,3-trifluoroprop-1-en-2-yl)thiolan-3-ol (PubChem CID 130564591) has the molecular formula C7H9F3O3S and a molecular weight of 230.21 g/mol. Its IUPAC name is 1,1-dioxo-3-(3,3,3-trifluoroprop-1-en-2-yl)thiolan-3-ol.

Molecular Properties

Compound Name1,1-dioxo-3-(3,3,3-trifluoroprop-1-en-2-yl)thiolan-3-ol
PubChem CID130564591
Molecular FormulaC7H9F3O3S
Molecular Weight230.21 g/mol
Exact Mass230.02
IUPAC Name1,1-dioxo-3-(3,3,3-trifluoroprop-1-en-2-yl)thiolan-3-ol
SMILESC=C(C(F)(F)F)C1(O)CCS(=O)(=O)C1
InChIInChI=1S/C7H9F3O3S/c1-5(7(8,9)10)6(11)2-3-14(12,13)4-6/h11H,1-4H2
InChIKeyXMFRVLDVZFPNSW-UHFFFAOYSA-N
XLogP0.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-(3,3,3-trifluoroprop-1-en-2-yl)thiolan-3-ol?
The IUPAC name of 1,1-dioxo-3-(3,3,3-trifluoroprop-1-en-2-yl)thiolan-3-ol (CID 130564591) is 1,1-dioxo-3-(3,3,3-trifluoroprop-1-en-2-yl)thiolan-3-ol.
What is the SMILES notation for 1,1-dioxo-3-(3,3,3-trifluoroprop-1-en-2-yl)thiolan-3-ol?
The canonical SMILES for 1,1-dioxo-3-(3,3,3-trifluoroprop-1-en-2-yl)thiolan-3-ol is C=C(C(F)(F)F)C1(O)CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-3-(3,3,3-trifluoroprop-1-en-2-yl)thiolan-3-ol?
The InChIKey is XMFRVLDVZFPNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O3S/c1-5(7(8,9)10)6(11)2-3-14(12,13)4-6/h11H,1-4H2.
What are the key properties of 1,1-dioxo-3-(3,3,3-trifluoroprop-1-en-2-yl)thiolan-3-ol?
1,1-dioxo-3-(3,3,3-trifluoroprop-1-en-2-yl)thiolan-3-ol has a molecular weight of 230.21 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-(3,3,3-trifluoroprop-1-en-2-yl)thiolan-3-ol is sourced from PubChem (CID 130564591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).