5-bromo-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-thiadiazole

C9H15BrN2OS — CID 102617891

IUPAC5-bromo-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-thiadiazole
SMILESCCOC(c1nsc(Br)n1)C(C)(C)C
InChIInChI=1S/C9H15BrN2OS/c1-5-13-6(9(2,3)4)7-11-8(10)14-12-7/h6H,5H2,1-4H3
InChIKeyJNAHHNUHHQWMRO-UHFFFAOYSA-N
MW279.20 g/mol
LogP3.42
Rot. Bonds3

About 5-bromo-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-thiadiazole

5-bromo-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-thiadiazole (PubChem CID 102617891) has the molecular formula C9H15BrN2OS and a molecular weight of 279.20 g/mol. Its IUPAC name is 5-bromo-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-bromo-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-thiadiazole
PubChem CID102617891
Molecular FormulaC9H15BrN2OS
Molecular Weight279.20 g/mol
Exact Mass278.01
IUPAC Name5-bromo-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-thiadiazole
SMILESCCOC(c1nsc(Br)n1)C(C)(C)C
InChIInChI=1S/C9H15BrN2OS/c1-5-13-6(9(2,3)4)7-11-8(10)14-12-7/h6H,5H2,1-4H3
InChIKeyJNAHHNUHHQWMRO-UHFFFAOYSA-N
XLogP3.42
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.20
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1S)-1-ethoxy-2-methylpropyl]-5-methyl-1,2,4-thiadiazole
CID 177331542
3-(1-Ethoxy-2-methylpropyl)-5-methyl-1,2,4-thiadiazole
CID 177332407
3-(1-Ethoxypropyl)-5-methyl-1,2,4-thiadiazole
CID 177332478
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-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
5-Bromo-3-(1-methoxypropyl)-1,2,4-thiadiazole
CID 102618114
5-Bromo-3-(1-ethoxybutyl)-1,2,4-thiadiazole
CID 102618119

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-thiadiazole?
The IUPAC name of 5-bromo-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-thiadiazole (CID 102617891) is 5-bromo-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-bromo-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-bromo-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-thiadiazole is CCOC(c1nsc(Br)n1)C(C)(C)C.
What is the InChIKey of 5-bromo-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-thiadiazole?
The InChIKey is JNAHHNUHHQWMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2OS/c1-5-13-6(9(2,3)4)7-11-8(10)14-12-7/h6H,5H2,1-4H3.
What are the key properties of 5-bromo-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-thiadiazole?
5-bromo-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-thiadiazole has a molecular weight of 279.20 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-thiadiazole is sourced from PubChem (CID 102617891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).