3-bromo-5-(2-methoxy-2-methylpropyl)-1,2,4-thiadiazole

C7H11BrN2OS — CID 103028664

IUPAC3-bromo-5-(2-methoxy-2-methylpropyl)-1,2,4-thiadiazole
SMILESCOC(C)(C)Cc1nc(Br)ns1
InChIInChI=1S/C7H11BrN2OS/c1-7(2,11-3)4-5-9-6(8)10-12-5/h4H2,1-3H3
InChIKeyOBZHVYRGRYVLBC-UHFFFAOYSA-N
MW251.15 g/mol
LogP2.27
Rot. Bonds3

About 3-bromo-5-(2-methoxy-2-methylpropyl)-1,2,4-thiadiazole

3-bromo-5-(2-methoxy-2-methylpropyl)-1,2,4-thiadiazole (PubChem CID 103028664) has the molecular formula C7H11BrN2OS and a molecular weight of 251.15 g/mol. Its IUPAC name is 3-bromo-5-(2-methoxy-2-methylpropyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-bromo-5-(2-methoxy-2-methylpropyl)-1,2,4-thiadiazole
PubChem CID103028664
Molecular FormulaC7H11BrN2OS
Molecular Weight251.15 g/mol
Exact Mass249.98
IUPAC Name3-bromo-5-(2-methoxy-2-methylpropyl)-1,2,4-thiadiazole
SMILESCOC(C)(C)Cc1nc(Br)ns1
InChIInChI=1S/C7H11BrN2OS/c1-7(2,11-3)4-5-9-6(8)10-12-5/h4H2,1-3H3
InChIKeyOBZHVYRGRYVLBC-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-methoxy-2-methylpropyl)-1,2,4-thiadiazole?
The IUPAC name of 3-bromo-5-(2-methoxy-2-methylpropyl)-1,2,4-thiadiazole (CID 103028664) is 3-bromo-5-(2-methoxy-2-methylpropyl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-bromo-5-(2-methoxy-2-methylpropyl)-1,2,4-thiadiazole?
The canonical SMILES for 3-bromo-5-(2-methoxy-2-methylpropyl)-1,2,4-thiadiazole is COC(C)(C)Cc1nc(Br)ns1.
What is the InChIKey of 3-bromo-5-(2-methoxy-2-methylpropyl)-1,2,4-thiadiazole?
The InChIKey is OBZHVYRGRYVLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2OS/c1-7(2,11-3)4-5-9-6(8)10-12-5/h4H2,1-3H3.
What are the key properties of 3-bromo-5-(2-methoxy-2-methylpropyl)-1,2,4-thiadiazole?
3-bromo-5-(2-methoxy-2-methylpropyl)-1,2,4-thiadiazole has a molecular weight of 251.15 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-methoxy-2-methylpropyl)-1,2,4-thiadiazole is sourced from PubChem (CID 103028664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).