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

C6H6ClF3N2OS — CID 82788920

IUPAC3-chloro-4-(4,4,4-trifluorobutoxy)-1,2,5-thiadiazole
SMILESFC(F)(F)CCCOc1nsnc1Cl
InChIInChI=1S/C6H6ClF3N2OS/c7-4-5(12-14-11-4)13-3-1-2-6(8,9)10/h1-3H2
InChIKeyUOKGYHJQAADQCM-UHFFFAOYSA-N
MW246.64 g/mol
LogP2.91
Rot. Bonds4

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

3-chloro-4-(4,4,4-trifluorobutoxy)-1,2,5-thiadiazole (PubChem CID 82788920) has the molecular formula C6H6ClF3N2OS and a molecular weight of 246.64 g/mol. Its IUPAC name is 3-chloro-4-(4,4,4-trifluorobutoxy)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-chloro-4-(4,4,4-trifluorobutoxy)-1,2,5-thiadiazole
PubChem CID82788920
Molecular FormulaC6H6ClF3N2OS
Molecular Weight246.64 g/mol
Exact Mass245.98
IUPAC Name3-chloro-4-(4,4,4-trifluorobutoxy)-1,2,5-thiadiazole
SMILESFC(F)(F)CCCOc1nsnc1Cl
InChIInChI=1S/C6H6ClF3N2OS/c7-4-5(12-14-11-4)13-3-1-2-6(8,9)10/h1-3H2
InChIKeyUOKGYHJQAADQCM-UHFFFAOYSA-N
XLogP2.91
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.64
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4,4,4-trifluorobutoxy)-1,2,5-thiadiazole?
The IUPAC name of 3-chloro-4-(4,4,4-trifluorobutoxy)-1,2,5-thiadiazole (CID 82788920) is 3-chloro-4-(4,4,4-trifluorobutoxy)-1,2,5-thiadiazole.
What is the SMILES notation for 3-chloro-4-(4,4,4-trifluorobutoxy)-1,2,5-thiadiazole?
The canonical SMILES for 3-chloro-4-(4,4,4-trifluorobutoxy)-1,2,5-thiadiazole is FC(F)(F)CCCOc1nsnc1Cl.
What is the InChIKey of 3-chloro-4-(4,4,4-trifluorobutoxy)-1,2,5-thiadiazole?
The InChIKey is UOKGYHJQAADQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3N2OS/c7-4-5(12-14-11-4)13-3-1-2-6(8,9)10/h1-3H2.
What are the key properties of 3-chloro-4-(4,4,4-trifluorobutoxy)-1,2,5-thiadiazole?
3-chloro-4-(4,4,4-trifluorobutoxy)-1,2,5-thiadiazole has a molecular weight of 246.64 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4,4,4-trifluorobutoxy)-1,2,5-thiadiazole is sourced from PubChem (CID 82788920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).