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

C7H11BrN2OS — CID 102618271

IUPAC5-bromo-3-(2-methoxybutan-2-yl)-1,2,4-thiadiazole
SMILESCCC(C)(OC)c1nsc(Br)n1
InChIInChI=1S/C7H11BrN2OS/c1-4-7(2,11-3)5-9-6(8)12-10-5/h4H2,1-3H3
InChIKeyDHVASICEZNABBW-UHFFFAOYSA-N
MW251.15 g/mol
LogP2.57
Rot. Bonds3

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

5-bromo-3-(2-methoxybutan-2-yl)-1,2,4-thiadiazole (PubChem CID 102618271) has the molecular formula C7H11BrN2OS and a molecular weight of 251.15 g/mol. Its IUPAC name is 5-bromo-3-(2-methoxybutan-2-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-bromo-3-(2-methoxybutan-2-yl)-1,2,4-thiadiazole
PubChem CID102618271
Molecular FormulaC7H11BrN2OS
Molecular Weight251.15 g/mol
Exact Mass249.98
IUPAC Name5-bromo-3-(2-methoxybutan-2-yl)-1,2,4-thiadiazole
SMILESCCC(C)(OC)c1nsc(Br)n1
InChIInChI=1S/C7H11BrN2OS/c1-4-7(2,11-3)5-9-6(8)12-10-5/h4H2,1-3H3
InChIKeyDHVASICEZNABBW-UHFFFAOYSA-N
XLogP2.57
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.15
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-Methoxypropan-2-yl)-1,2,4-thiadiazol-5-amine
CID 79202176
5-Chloro-3-(2-methoxypropan-2-yl)-1,2,4-thiadiazole
CID 79194891
3-(2-Methoxypropan-2-yl)-5-methyl-1,2,4-thiadiazole
CID 90400203
5-Bromo-3-(propan-2-yloxymethyl)-1,2,4-thiadiazole
CID 83897484
5-Bromo-3-(2-methylpropoxymethyl)-1,2,4-thiadiazole
CID 83900459
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-(2-methyloxolan-2-yl)-1,2,4-thiadiazole
CID 102617920
5-Bromo-3-(1-ethoxy-2-methylpropyl)-1,2,4-thiadiazole
CID 102617952
5-Bromo-3-(1-ethoxyethyl)-1,2,4-thiadiazole
CID 102617980
5-Bromo-3-(2-methoxypropan-2-yl)-1,2,4-thiadiazole
CID 102617989
5-Bromo-3-(1-methoxyethyl)-1,2,4-thiadiazole
CID 102618090

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-methoxybutan-2-yl)-1,2,4-thiadiazole?
The IUPAC name of 5-bromo-3-(2-methoxybutan-2-yl)-1,2,4-thiadiazole (CID 102618271) is 5-bromo-3-(2-methoxybutan-2-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-bromo-3-(2-methoxybutan-2-yl)-1,2,4-thiadiazole?
The canonical SMILES for 5-bromo-3-(2-methoxybutan-2-yl)-1,2,4-thiadiazole is CCC(C)(OC)c1nsc(Br)n1.
What is the InChIKey of 5-bromo-3-(2-methoxybutan-2-yl)-1,2,4-thiadiazole?
The InChIKey is DHVASICEZNABBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2OS/c1-4-7(2,11-3)5-9-6(8)12-10-5/h4H2,1-3H3.
What are the key properties of 5-bromo-3-(2-methoxybutan-2-yl)-1,2,4-thiadiazole?
5-bromo-3-(2-methoxybutan-2-yl)-1,2,4-thiadiazole has a molecular weight of 251.15 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-methoxybutan-2-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 102618271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).