3-chloro-4-(3,3,3-trifluoropropoxy)-1,2,5-thiadiazole

C5H4ClF3N2OS — CID 82955068

IUPAC3-chloro-4-(3,3,3-trifluoropropoxy)-1,2,5-thiadiazole
SMILESFC(F)(F)CCOc1nsnc1Cl
InChIInChI=1S/C5H4ClF3N2OS/c6-3-4(11-13-10-3)12-2-1-5(7,8)9/h1-2H2
InChIKeyQHDJUCZAPRTKTE-UHFFFAOYSA-N
MW232.61 g/mol
LogP2.52
Rot. Bonds3

About 3-chloro-4-(3,3,3-trifluoropropoxy)-1,2,5-thiadiazole

3-chloro-4-(3,3,3-trifluoropropoxy)-1,2,5-thiadiazole (PubChem CID 82955068) has the molecular formula C5H4ClF3N2OS and a molecular weight of 232.61 g/mol. Its IUPAC name is 3-chloro-4-(3,3,3-trifluoropropoxy)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-chloro-4-(3,3,3-trifluoropropoxy)-1,2,5-thiadiazole
PubChem CID82955068
Molecular FormulaC5H4ClF3N2OS
Molecular Weight232.61 g/mol
Exact Mass231.97
IUPAC Name3-chloro-4-(3,3,3-trifluoropropoxy)-1,2,5-thiadiazole
SMILESFC(F)(F)CCOc1nsnc1Cl
InChIInChI=1S/C5H4ClF3N2OS/c6-3-4(11-13-10-3)12-2-1-5(7,8)9/h1-2H2
InChIKeyQHDJUCZAPRTKTE-UHFFFAOYSA-N
XLogP2.52
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.61
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,3,3-trifluoropropoxy)-1,2,5-thiadiazole?
The IUPAC name of 3-chloro-4-(3,3,3-trifluoropropoxy)-1,2,5-thiadiazole (CID 82955068) is 3-chloro-4-(3,3,3-trifluoropropoxy)-1,2,5-thiadiazole.
What is the SMILES notation for 3-chloro-4-(3,3,3-trifluoropropoxy)-1,2,5-thiadiazole?
The canonical SMILES for 3-chloro-4-(3,3,3-trifluoropropoxy)-1,2,5-thiadiazole is FC(F)(F)CCOc1nsnc1Cl.
What is the InChIKey of 3-chloro-4-(3,3,3-trifluoropropoxy)-1,2,5-thiadiazole?
The InChIKey is QHDJUCZAPRTKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF3N2OS/c6-3-4(11-13-10-3)12-2-1-5(7,8)9/h1-2H2.
What are the key properties of 3-chloro-4-(3,3,3-trifluoropropoxy)-1,2,5-thiadiazole?
3-chloro-4-(3,3,3-trifluoropropoxy)-1,2,5-thiadiazole has a molecular weight of 232.61 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,3,3-trifluoropropoxy)-1,2,5-thiadiazole is sourced from PubChem (CID 82955068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).