5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

C11H11F3N2O4S — CID 90922099

IUPAC5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESO=S1(=O)NC(O)=CN1c1ccc(CCC(F)(F)F)cc1O
InChIInChI=1S/C11H11F3N2O4S/c12-11(13,14)4-3-7-1-2-8(9(17)5-7)16-6-10(18)15-21(16,19)20/h1-2,5-6,15,17-18H,3-4H2
InChIKeyXKHCEAMUFBUMEL-UHFFFAOYSA-N
MW324.28 g/mol
LogP1.90
Rot. Bonds3

About 5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 90922099) has the molecular formula C11H11F3N2O4S and a molecular weight of 324.28 g/mol. Its IUPAC name is 5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

Compound Name5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
PubChem CID90922099
Molecular FormulaC11H11F3N2O4S
Molecular Weight324.28 g/mol
Exact Mass324.04
IUPAC Name5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESO=S1(=O)NC(O)=CN1c1ccc(CCC(F)(F)F)cc1O
InChIInChI=1S/C11H11F3N2O4S/c12-11(13,14)4-3-7-1-2-8(9(17)5-7)16-6-10(18)15-21(16,19)20/h1-2,5-6,15,17-18H,3-4H2
InChIKeyXKHCEAMUFBUMEL-UHFFFAOYSA-N
XLogP1.90
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The IUPAC name of 5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 90922099) is 5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.
What is the SMILES notation for 5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The canonical SMILES for 5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is O=S1(=O)NC(O)=CN1c1ccc(CCC(F)(F)F)cc1O.
What is the InChIKey of 5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The InChIKey is XKHCEAMUFBUMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O4S/c12-11(13,14)4-3-7-1-2-8(9(17)5-7)16-6-10(18)15-21(16,19)20/h1-2,5-6,15,17-18H,3-4H2.
What are the key properties of 5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 324.28 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 90922099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).