5-bromo-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-thiadiazole

C9H6BrClN2S2 — CID 102617853

IUPAC5-bromo-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-thiadiazole
SMILESClc1ccc(SCc2nsc(Br)n2)cc1
InChIInChI=1S/C9H6BrClN2S2/c10-9-12-8(13-15-9)5-14-7-3-1-6(11)2-4-7/h1-4H,5H2
InChIKeyQJXAQLMXBQZBRU-UHFFFAOYSA-N
MW321.65 g/mol
LogP4.25
Rot. Bonds3

About 5-bromo-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-thiadiazole

5-bromo-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-thiadiazole (PubChem CID 102617853) has the molecular formula C9H6BrClN2S2 and a molecular weight of 321.65 g/mol. Its IUPAC name is 5-bromo-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-bromo-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-thiadiazole
PubChem CID102617853
Molecular FormulaC9H6BrClN2S2
Molecular Weight321.65 g/mol
Exact Mass319.88
IUPAC Name5-bromo-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-thiadiazole
SMILESClc1ccc(SCc2nsc(Br)n2)cc1
InChIInChI=1S/C9H6BrClN2S2/c10-9-12-8(13-15-9)5-14-7-3-1-6(11)2-4-7/h1-4H,5H2
InChIKeyQJXAQLMXBQZBRU-UHFFFAOYSA-N
XLogP4.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.65
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-thiadiazole?
The IUPAC name of 5-bromo-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-thiadiazole (CID 102617853) is 5-bromo-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-bromo-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-bromo-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-thiadiazole is Clc1ccc(SCc2nsc(Br)n2)cc1.
What is the InChIKey of 5-bromo-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-thiadiazole?
The InChIKey is QJXAQLMXBQZBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN2S2/c10-9-12-8(13-15-9)5-14-7-3-1-6(11)2-4-7/h1-4H,5H2.
What are the key properties of 5-bromo-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-thiadiazole?
5-bromo-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-thiadiazole has a molecular weight of 321.65 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-thiadiazole is sourced from PubChem (CID 102617853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).