5-bromo-3-(4-methoxyoxan-4-yl)-1,2,4-thiadiazole

C8H11BrN2O2S — CID 102618178

IUPAC5-bromo-3-(4-methoxyoxan-4-yl)-1,2,4-thiadiazole
SMILESCOC1(c2nsc(Br)n2)CCOCC1
InChIInChI=1S/C8H11BrN2O2S/c1-12-8(2-4-13-5-3-8)6-10-7(9)14-11-6/h2-5H2,1H3
InChIKeyOMYRESBXNOZNDS-UHFFFAOYSA-N
MW279.16 g/mol
LogP1.95
Rot. Bonds2

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

5-bromo-3-(4-methoxyoxan-4-yl)-1,2,4-thiadiazole (PubChem CID 102618178) has the molecular formula C8H11BrN2O2S and a molecular weight of 279.16 g/mol. Its IUPAC name is 5-bromo-3-(4-methoxyoxan-4-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-bromo-3-(4-methoxyoxan-4-yl)-1,2,4-thiadiazole
PubChem CID102618178
Molecular FormulaC8H11BrN2O2S
Molecular Weight279.16 g/mol
Exact Mass277.97
IUPAC Name5-bromo-3-(4-methoxyoxan-4-yl)-1,2,4-thiadiazole
SMILESCOC1(c2nsc(Br)n2)CCOCC1
InChIInChI=1S/C8H11BrN2O2S/c1-12-8(2-4-13-5-3-8)6-10-7(9)14-11-6/h2-5H2,1H3
InChIKeyOMYRESBXNOZNDS-UHFFFAOYSA-N
XLogP1.95
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-Bromo-3-(1-methoxycyclohexyl)-1,2,4-thiadiazole
CID 102617885
5-Bromo-3-(1-ethoxycyclopentyl)-1,2,4-thiadiazole
CID 102617991
5-Bromo-3-(3-ethoxypentan-3-yl)-1,2,4-thiadiazole
CID 102618186
5-Bromo-3-(2-methyloxan-2-yl)-1,2,4-thiadiazole
CID 102618225
5-Bromo-3-(1-ethoxycyclohexyl)-1,2,4-thiadiazole
CID 102618227
5-Bromo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole
CID 102618229
5-Bromo-3-(1-methoxycyclopentyl)-1,2,4-thiadiazole
CID 102618268
5-Bromo-3-(4-ethoxyoxan-4-yl)-1,2,4-thiadiazole
CID 102618273
5-Bromo-3-(2-ethoxybutan-2-yl)-1,2,4-thiadiazole
CID 102618279
5-Iodo-3-(4-methoxyoxan-4-yl)-1,2,4-thiadiazole
CID 102618630
3-(4-Ethoxyoxan-4-yl)-5-iodo-1,2,4-thiadiazole
CID 102618725
3-(4-Methoxyoxan-4-yl)-1,2,4-thiadiazol-5-amine
CID 116744803

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(4-methoxyoxan-4-yl)-1,2,4-thiadiazole?
The IUPAC name of 5-bromo-3-(4-methoxyoxan-4-yl)-1,2,4-thiadiazole (CID 102618178) is 5-bromo-3-(4-methoxyoxan-4-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-bromo-3-(4-methoxyoxan-4-yl)-1,2,4-thiadiazole?
The canonical SMILES for 5-bromo-3-(4-methoxyoxan-4-yl)-1,2,4-thiadiazole is COC1(c2nsc(Br)n2)CCOCC1.
What is the InChIKey of 5-bromo-3-(4-methoxyoxan-4-yl)-1,2,4-thiadiazole?
The InChIKey is OMYRESBXNOZNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2S/c1-12-8(2-4-13-5-3-8)6-10-7(9)14-11-6/h2-5H2,1H3.
What are the key properties of 5-bromo-3-(4-methoxyoxan-4-yl)-1,2,4-thiadiazole?
5-bromo-3-(4-methoxyoxan-4-yl)-1,2,4-thiadiazole has a molecular weight of 279.16 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(4-methoxyoxan-4-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 102618178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).