3-chloro-4-(2,6-difluoro-3-methylphenyl)-1,2,5-thiadiazole

C9H5ClF2N2S — CID 82823092

IUPAC3-chloro-4-(2,6-difluoro-3-methylphenyl)-1,2,5-thiadiazole
SMILESCc1ccc(F)c(-c2nsnc2Cl)c1F
InChIInChI=1S/C9H5ClF2N2S/c1-4-2-3-5(11)6(7(4)12)8-9(10)14-15-13-8/h2-3H,1H3
InChIKeySSXMBQNFYPLSLM-UHFFFAOYSA-N
MW246.67 g/mol
LogP3.45
Rot. Bonds1

About 3-chloro-4-(2,6-difluoro-3-methylphenyl)-1,2,5-thiadiazole

3-chloro-4-(2,6-difluoro-3-methylphenyl)-1,2,5-thiadiazole (PubChem CID 82823092) has the molecular formula C9H5ClF2N2S and a molecular weight of 246.67 g/mol. Its IUPAC name is 3-chloro-4-(2,6-difluoro-3-methylphenyl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-chloro-4-(2,6-difluoro-3-methylphenyl)-1,2,5-thiadiazole
PubChem CID82823092
Molecular FormulaC9H5ClF2N2S
Molecular Weight246.67 g/mol
Exact Mass245.98
IUPAC Name3-chloro-4-(2,6-difluoro-3-methylphenyl)-1,2,5-thiadiazole
SMILESCc1ccc(F)c(-c2nsnc2Cl)c1F
InChIInChI=1S/C9H5ClF2N2S/c1-4-2-3-5(11)6(7(4)12)8-9(10)14-15-13-8/h2-3H,1H3
InChIKeySSXMBQNFYPLSLM-UHFFFAOYSA-N
XLogP3.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.67
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,6-difluoro-3-methylphenyl)-1,2,5-thiadiazole?
The IUPAC name of 3-chloro-4-(2,6-difluoro-3-methylphenyl)-1,2,5-thiadiazole (CID 82823092) is 3-chloro-4-(2,6-difluoro-3-methylphenyl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-chloro-4-(2,6-difluoro-3-methylphenyl)-1,2,5-thiadiazole?
The canonical SMILES for 3-chloro-4-(2,6-difluoro-3-methylphenyl)-1,2,5-thiadiazole is Cc1ccc(F)c(-c2nsnc2Cl)c1F.
What is the InChIKey of 3-chloro-4-(2,6-difluoro-3-methylphenyl)-1,2,5-thiadiazole?
The InChIKey is SSXMBQNFYPLSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF2N2S/c1-4-2-3-5(11)6(7(4)12)8-9(10)14-15-13-8/h2-3H,1H3.
What are the key properties of 3-chloro-4-(2,6-difluoro-3-methylphenyl)-1,2,5-thiadiazole?
3-chloro-4-(2,6-difluoro-3-methylphenyl)-1,2,5-thiadiazole has a molecular weight of 246.67 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,6-difluoro-3-methylphenyl)-1,2,5-thiadiazole is sourced from PubChem (CID 82823092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).