2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,3,4-thiadiazole

C10H9FN2O2S3 — CID 99836920

IUPAC2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,3,4-thiadiazole
SMILESO=S(=O)(CCSc1nncs1)c1ccc(F)cc1
InChIInChI=1S/C10H9FN2O2S3/c11-8-1-3-9(4-2-8)18(14,15)6-5-16-10-13-12-7-17-10/h1-4,7H,5-6H2
InChIKeyIPKFOAYBLZGWCU-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.24
Rot. Bonds5

About 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,3,4-thiadiazole

2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,3,4-thiadiazole (PubChem CID 99836920) has the molecular formula C10H9FN2O2S3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,3,4-thiadiazole
PubChem CID99836920
Molecular FormulaC10H9FN2O2S3
Molecular Weight304.39 g/mol
Exact Mass303.98
IUPAC Name2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,3,4-thiadiazole
SMILESO=S(=O)(CCSc1nncs1)c1ccc(F)cc1
InChIInChI=1S/C10H9FN2O2S3/c11-8-1-3-9(4-2-8)18(14,15)6-5-16-10-13-12-7-17-10/h1-4,7H,5-6H2
InChIKeyIPKFOAYBLZGWCU-UHFFFAOYSA-N
XLogP2.24
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,3,4-thiadiazole (CID 99836920) is 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,3,4-thiadiazole is O=S(=O)(CCSc1nncs1)c1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is IPKFOAYBLZGWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O2S3/c11-8-1-3-9(4-2-8)18(14,15)6-5-16-10-13-12-7-17-10/h1-4,7H,5-6H2.
What are the key properties of 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,3,4-thiadiazole?
2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 304.39 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)sulfonylethylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 99836920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).