5-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-1,3-thiazole

C8H9BrClNS — CID 165443550

IUPAC5-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-1,3-thiazole
SMILESClc1ncsc1CC1(CBr)CC1
InChIInChI=1S/C8H9BrClNS/c9-4-8(1-2-8)3-6-7(10)11-5-12-6/h5H,1-4H2
InChIKeyARVAHOXOXGVXHW-UHFFFAOYSA-N
MW266.59 g/mol
LogP3.51
Rot. Bonds3

About 5-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-1,3-thiazole

5-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-1,3-thiazole (PubChem CID 165443550) has the molecular formula C8H9BrClNS and a molecular weight of 266.59 g/mol. Its IUPAC name is 5-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-1,3-thiazole.

Molecular Properties

Compound Name5-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-1,3-thiazole
PubChem CID165443550
Molecular FormulaC8H9BrClNS
Molecular Weight266.59 g/mol
Exact Mass264.93
IUPAC Name5-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-1,3-thiazole
SMILESClc1ncsc1CC1(CBr)CC1
InChIInChI=1S/C8H9BrClNS/c9-4-8(1-2-8)3-6-7(10)11-5-12-6/h5H,1-4H2
InChIKeyARVAHOXOXGVXHW-UHFFFAOYSA-N
XLogP3.51
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.59
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-1,3-thiazole?
The IUPAC name of 5-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-1,3-thiazole (CID 165443550) is 5-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-1,3-thiazole.
What is the SMILES notation for 5-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-1,3-thiazole?
The canonical SMILES for 5-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-1,3-thiazole is Clc1ncsc1CC1(CBr)CC1.
What is the InChIKey of 5-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-1,3-thiazole?
The InChIKey is ARVAHOXOXGVXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrClNS/c9-4-8(1-2-8)3-6-7(10)11-5-12-6/h5H,1-4H2.
What are the key properties of 5-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-1,3-thiazole?
5-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-1,3-thiazole has a molecular weight of 266.59 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-1,3-thiazole is sourced from PubChem (CID 165443550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).