5-bromo-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-thiadiazole

C8H11BrN2S3 — CID 103347020

IUPAC5-bromo-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-thiadiazole
SMILESCC1SCC(c2nsc(Br)n2)SC1C
InChIInChI=1S/C8H11BrN2S3/c1-4-5(2)13-6(3-12-4)7-10-8(9)14-11-7/h4-6H,3H2,1-2H3
InChIKeyUYLUYLLQOIHRCF-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.60
Rot. Bonds1

About 5-bromo-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-thiadiazole

5-bromo-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-thiadiazole (PubChem CID 103347020) has the molecular formula C8H11BrN2S3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 5-bromo-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-bromo-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-thiadiazole
PubChem CID103347020
Molecular FormulaC8H11BrN2S3
Molecular Weight311.30 g/mol
Exact Mass309.93
IUPAC Name5-bromo-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-thiadiazole
SMILESCC1SCC(c2nsc(Br)n2)SC1C
InChIInChI=1S/C8H11BrN2S3/c1-4-5(2)13-6(3-12-4)7-10-8(9)14-11-7/h4-6H,3H2,1-2H3
InChIKeyUYLUYLLQOIHRCF-UHFFFAOYSA-N
XLogP3.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-thiadiazole?
The IUPAC name of 5-bromo-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-thiadiazole (CID 103347020) is 5-bromo-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-bromo-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-thiadiazole?
The canonical SMILES for 5-bromo-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-thiadiazole is CC1SCC(c2nsc(Br)n2)SC1C.
What is the InChIKey of 5-bromo-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-thiadiazole?
The InChIKey is UYLUYLLQOIHRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2S3/c1-4-5(2)13-6(3-12-4)7-10-8(9)14-11-7/h4-6H,3H2,1-2H3.
What are the key properties of 5-bromo-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-thiadiazole?
5-bromo-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-thiadiazole has a molecular weight of 311.30 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 103347020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).