3-(2-cyano-1,4-dithian-2-yl)-4,4,4-trifluorobutanoic acid

C9H10F3NO2S2 — CID 70570274

IUPAC3-(2-cyano-1,4-dithian-2-yl)-4,4,4-trifluorobutanoic acid
SMILESN#CC1(C(CC(=O)O)C(F)(F)F)CSCCS1
InChIInChI=1S/C9H10F3NO2S2/c10-9(11,12)6(3-7(14)15)8(4-13)5-16-1-2-17-8/h6H,1-3,5H2,(H,14,15)
InChIKeyWHRYTHYVRHZLJS-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.38
Rot. Bonds3

About 3-(2-cyano-1,4-dithian-2-yl)-4,4,4-trifluorobutanoic acid

3-(2-cyano-1,4-dithian-2-yl)-4,4,4-trifluorobutanoic acid (PubChem CID 70570274) has the molecular formula C9H10F3NO2S2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 3-(2-cyano-1,4-dithian-2-yl)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(2-cyano-1,4-dithian-2-yl)-4,4,4-trifluorobutanoic acid
PubChem CID70570274
Molecular FormulaC9H10F3NO2S2
Molecular Weight285.31 g/mol
Exact Mass285.01
IUPAC Name3-(2-cyano-1,4-dithian-2-yl)-4,4,4-trifluorobutanoic acid
SMILESN#CC1(C(CC(=O)O)C(F)(F)F)CSCCS1
InChIInChI=1S/C9H10F3NO2S2/c10-9(11,12)6(3-7(14)15)8(4-13)5-16-1-2-17-8/h6H,1-3,5H2,(H,14,15)
InChIKeyWHRYTHYVRHZLJS-UHFFFAOYSA-N
XLogP2.38
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-1,4-dithian-2-yl)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(2-cyano-1,4-dithian-2-yl)-4,4,4-trifluorobutanoic acid (CID 70570274) is 3-(2-cyano-1,4-dithian-2-yl)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(2-cyano-1,4-dithian-2-yl)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(2-cyano-1,4-dithian-2-yl)-4,4,4-trifluorobutanoic acid is N#CC1(C(CC(=O)O)C(F)(F)F)CSCCS1.
What is the InChIKey of 3-(2-cyano-1,4-dithian-2-yl)-4,4,4-trifluorobutanoic acid?
The InChIKey is WHRYTHYVRHZLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S2/c10-9(11,12)6(3-7(14)15)8(4-13)5-16-1-2-17-8/h6H,1-3,5H2,(H,14,15).
What are the key properties of 3-(2-cyano-1,4-dithian-2-yl)-4,4,4-trifluorobutanoic acid?
3-(2-cyano-1,4-dithian-2-yl)-4,4,4-trifluorobutanoic acid has a molecular weight of 285.31 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-1,4-dithian-2-yl)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 70570274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).