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

C8H13BrN2OS — CID 102618229

IUPAC5-bromo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole
SMILESCCC(CC)(OC)c1nsc(Br)n1
InChIInChI=1S/C8H13BrN2OS/c1-4-8(5-2,12-3)6-10-7(9)13-11-6/h4-5H2,1-3H3
InChIKeyXRJFWCXLDXROST-UHFFFAOYSA-N
MW265.18 g/mol
LogP2.96
Rot. Bonds4

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

5-bromo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole (PubChem CID 102618229) has the molecular formula C8H13BrN2OS and a molecular weight of 265.18 g/mol. Its IUPAC name is 5-bromo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-bromo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole
PubChem CID102618229
Molecular FormulaC8H13BrN2OS
Molecular Weight265.18 g/mol
Exact Mass263.99
IUPAC Name5-bromo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole
SMILESCCC(CC)(OC)c1nsc(Br)n1
InChIInChI=1S/C8H13BrN2OS/c1-4-8(5-2,12-3)6-10-7(9)13-11-6/h4-5H2,1-3H3
InChIKeyXRJFWCXLDXROST-UHFFFAOYSA-N
XLogP2.96
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.18
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Chloro-3-(2-methoxypropan-2-yl)-1,2,4-thiadiazole
CID 79194891
5-Bromo-3-(1-methoxycyclohexyl)-1,2,4-thiadiazole
CID 102617885
5-Bromo-3-(1-methoxy-2-methylpropyl)-1,2,4-thiadiazole
CID 102617887
5-Bromo-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-thiadiazole
CID 102617891
5-Bromo-3-(1-ethoxy-2-methylpropyl)-1,2,4-thiadiazole
CID 102617952
5-Bromo-3-(2-methoxypropan-2-yl)-1,2,4-thiadiazole
CID 102617989
5-Bromo-3-(1-ethoxycyclopentyl)-1,2,4-thiadiazole
CID 102617991
5-Bromo-3-(1-methoxycycloheptyl)-1,2,4-thiadiazole
CID 102618045
5-Bromo-3-(1-methoxypropyl)-1,2,4-thiadiazole
CID 102618114
5-Bromo-3-(1-ethoxybutyl)-1,2,4-thiadiazole
CID 102618119
5-Bromo-3-(1-ethoxypropyl)-1,2,4-thiadiazole
CID 102618120
5-Bromo-3-(4-methoxyoxan-4-yl)-1,2,4-thiadiazole
CID 102618178

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole?
The IUPAC name of 5-bromo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole (CID 102618229) is 5-bromo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-bromo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole?
The canonical SMILES for 5-bromo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole is CCC(CC)(OC)c1nsc(Br)n1.
What is the InChIKey of 5-bromo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole?
The InChIKey is XRJFWCXLDXROST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2OS/c1-4-8(5-2,12-3)6-10-7(9)13-11-6/h4-5H2,1-3H3.
What are the key properties of 5-bromo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole?
5-bromo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole has a molecular weight of 265.18 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 102618229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).