2-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-1,3,4-thiadiazole

C10H13BrN2S — CID 63383389

IUPAC2-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-1,3,4-thiadiazole
SMILESBrc1nnc(CC2CC3CCC2C3)s1
InChIInChI=1S/C10H13BrN2S/c11-10-13-12-9(14-10)5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2
InChIKeyUGMBIPZLJLEBHF-UHFFFAOYSA-N
MW273.20 g/mol
LogP3.28
Rot. Bonds2

About 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-1,3,4-thiadiazole

2-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-1,3,4-thiadiazole (PubChem CID 63383389) has the molecular formula C10H13BrN2S and a molecular weight of 273.20 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-1,3,4-thiadiazole
PubChem CID63383389
Molecular FormulaC10H13BrN2S
Molecular Weight273.20 g/mol
Exact Mass272.00
IUPAC Name2-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-1,3,4-thiadiazole
SMILESBrc1nnc(CC2CC3CCC2C3)s1
InChIInChI=1S/C10H13BrN2S/c11-10-13-12-9(14-10)5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2
InChIKeyUGMBIPZLJLEBHF-UHFFFAOYSA-N
XLogP3.28
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-1,3,4-thiadiazole?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-1,3,4-thiadiazole (CID 63383389) is 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-1,3,4-thiadiazole?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-1,3,4-thiadiazole is Brc1nnc(CC2CC3CCC2C3)s1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-1,3,4-thiadiazole?
The InChIKey is UGMBIPZLJLEBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2S/c11-10-13-12-9(14-10)5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-1,3,4-thiadiazole?
2-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-1,3,4-thiadiazole has a molecular weight of 273.20 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-1,3,4-thiadiazole is sourced from PubChem (CID 63383389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).