2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole

C8H11Br2N3S — CID 67837740

IUPAC2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole
SMILESBrCCC1CCN(c2nnc(Br)s2)C1
InChIInChI=1S/C8H11Br2N3S/c9-3-1-6-2-4-13(5-6)8-12-11-7(10)14-8/h6H,1-5H2
InChIKeyDSUFRRXLWIELGC-UHFFFAOYSA-N
MW341.07 g/mol
LogP2.91
Rot. Bonds3

About 2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole

2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole (PubChem CID 67837740) has the molecular formula C8H11Br2N3S and a molecular weight of 341.07 g/mol. Its IUPAC name is 2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole
PubChem CID67837740
Molecular FormulaC8H11Br2N3S
Molecular Weight341.07 g/mol
Exact Mass338.90
IUPAC Name2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole
SMILESBrCCC1CCN(c2nnc(Br)s2)C1
InChIInChI=1S/C8H11Br2N3S/c9-3-1-6-2-4-13(5-6)8-12-11-7(10)14-8/h6H,1-5H2
InChIKeyDSUFRRXLWIELGC-UHFFFAOYSA-N
XLogP2.91
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.07
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole (CID 67837740) is 2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole is BrCCC1CCN(c2nnc(Br)s2)C1.
What is the InChIKey of 2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole?
The InChIKey is DSUFRRXLWIELGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Br2N3S/c9-3-1-6-2-4-13(5-6)8-12-11-7(10)14-8/h6H,1-5H2.
What are the key properties of 2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole?
2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole has a molecular weight of 341.07 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[3-(2-bromoethyl)pyrrolidin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 67837740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).