2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazole

C8H11BrN2S — CID 164661734

IUPAC2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(CC2(CBr)CC2)s1
InChIInChI=1S/C8H11BrN2S/c1-6-10-11-7(12-6)4-8(5-9)2-3-8/h2-5H2,1H3
InChIKeyAOXHPKZCQCWYAN-UHFFFAOYSA-N
MW247.16 g/mol
LogP2.56
Rot. Bonds3

About 2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazole

2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 164661734) has the molecular formula C8H11BrN2S and a molecular weight of 247.16 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazole
PubChem CID164661734
Molecular FormulaC8H11BrN2S
Molecular Weight247.16 g/mol
Exact Mass245.98
IUPAC Name2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(CC2(CBr)CC2)s1
InChIInChI=1S/C8H11BrN2S/c1-6-10-11-7(12-6)4-8(5-9)2-3-8/h2-5H2,1H3
InChIKeyAOXHPKZCQCWYAN-UHFFFAOYSA-N
XLogP2.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[[1-(bromomethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazole (CID 164661734) is 2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(CC2(CBr)CC2)s1.
What is the InChIKey of 2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is AOXHPKZCQCWYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2S/c1-6-10-11-7(12-6)4-8(5-9)2-3-8/h2-5H2,1H3.
What are the key properties of 2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazole?
2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 247.16 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cyclopropyl]methyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 164661734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).