3-bromo-5-(3,3-difluorocyclohexyl)-1,2,4-thiadiazole

C8H9BrF2N2S — CID 126974608

IUPAC3-bromo-5-(3,3-difluorocyclohexyl)-1,2,4-thiadiazole
SMILESFC1(F)CCCC(c2nc(Br)ns2)C1
InChIInChI=1S/C8H9BrF2N2S/c9-7-12-6(14-13-7)5-2-1-3-8(10,11)4-5/h5H,1-4H2
InChIKeyZQEZHTMKSOJTOD-UHFFFAOYSA-N
MW283.14 g/mol
LogP3.59
Rot. Bonds1

About 3-bromo-5-(3,3-difluorocyclohexyl)-1,2,4-thiadiazole

3-bromo-5-(3,3-difluorocyclohexyl)-1,2,4-thiadiazole (PubChem CID 126974608) has the molecular formula C8H9BrF2N2S and a molecular weight of 283.14 g/mol. Its IUPAC name is 3-bromo-5-(3,3-difluorocyclohexyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-bromo-5-(3,3-difluorocyclohexyl)-1,2,4-thiadiazole
PubChem CID126974608
Molecular FormulaC8H9BrF2N2S
Molecular Weight283.14 g/mol
Exact Mass281.96
IUPAC Name3-bromo-5-(3,3-difluorocyclohexyl)-1,2,4-thiadiazole
SMILESFC1(F)CCCC(c2nc(Br)ns2)C1
InChIInChI=1S/C8H9BrF2N2S/c9-7-12-6(14-13-7)5-2-1-3-8(10,11)4-5/h5H,1-4H2
InChIKeyZQEZHTMKSOJTOD-UHFFFAOYSA-N
XLogP3.59
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.14
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3,3-difluorocyclohexyl)-1,2,4-thiadiazole?
The IUPAC name of 3-bromo-5-(3,3-difluorocyclohexyl)-1,2,4-thiadiazole (CID 126974608) is 3-bromo-5-(3,3-difluorocyclohexyl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-bromo-5-(3,3-difluorocyclohexyl)-1,2,4-thiadiazole?
The canonical SMILES for 3-bromo-5-(3,3-difluorocyclohexyl)-1,2,4-thiadiazole is FC1(F)CCCC(c2nc(Br)ns2)C1.
What is the InChIKey of 3-bromo-5-(3,3-difluorocyclohexyl)-1,2,4-thiadiazole?
The InChIKey is ZQEZHTMKSOJTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF2N2S/c9-7-12-6(14-13-7)5-2-1-3-8(10,11)4-5/h5H,1-4H2.
What are the key properties of 3-bromo-5-(3,3-difluorocyclohexyl)-1,2,4-thiadiazole?
3-bromo-5-(3,3-difluorocyclohexyl)-1,2,4-thiadiazole has a molecular weight of 283.14 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3,3-difluorocyclohexyl)-1,2,4-thiadiazole is sourced from PubChem (CID 126974608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).