2-[5-(bromomethyl)oxolan-2-yl]-5-iodo-1,3-thiazole

C8H9BrINOS — CID 126983681

IUPAC2-[5-(bromomethyl)oxolan-2-yl]-5-iodo-1,3-thiazole
SMILESBrCC1CCC(c2ncc(I)s2)O1
InChIInChI=1S/C8H9BrINOS/c9-3-5-1-2-6(12-5)8-11-4-7(10)13-8/h4-6H,1-3H2
InChIKeyOFZHQRCCYTYJQK-UHFFFAOYSA-N
MW374.04 g/mol
LogP3.36
Rot. Bonds2

About 2-[5-(bromomethyl)oxolan-2-yl]-5-iodo-1,3-thiazole

2-[5-(bromomethyl)oxolan-2-yl]-5-iodo-1,3-thiazole (PubChem CID 126983681) has the molecular formula C8H9BrINOS and a molecular weight of 374.04 g/mol. Its IUPAC name is 2-[5-(bromomethyl)oxolan-2-yl]-5-iodo-1,3-thiazole.

Molecular Properties

Compound Name2-[5-(bromomethyl)oxolan-2-yl]-5-iodo-1,3-thiazole
PubChem CID126983681
Molecular FormulaC8H9BrINOS
Molecular Weight374.04 g/mol
Exact Mass372.86
IUPAC Name2-[5-(bromomethyl)oxolan-2-yl]-5-iodo-1,3-thiazole
SMILESBrCC1CCC(c2ncc(I)s2)O1
InChIInChI=1S/C8H9BrINOS/c9-3-5-1-2-6(12-5)8-11-4-7(10)13-8/h4-6H,1-3H2
InChIKeyOFZHQRCCYTYJQK-UHFFFAOYSA-N
XLogP3.36
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.04
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(bromomethyl)oxolan-2-yl]-5-iodo-1,3-thiazole?
The IUPAC name of 2-[5-(bromomethyl)oxolan-2-yl]-5-iodo-1,3-thiazole (CID 126983681) is 2-[5-(bromomethyl)oxolan-2-yl]-5-iodo-1,3-thiazole.
What is the SMILES notation for 2-[5-(bromomethyl)oxolan-2-yl]-5-iodo-1,3-thiazole?
The canonical SMILES for 2-[5-(bromomethyl)oxolan-2-yl]-5-iodo-1,3-thiazole is BrCC1CCC(c2ncc(I)s2)O1.
What is the InChIKey of 2-[5-(bromomethyl)oxolan-2-yl]-5-iodo-1,3-thiazole?
The InChIKey is OFZHQRCCYTYJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrINOS/c9-3-5-1-2-6(12-5)8-11-4-7(10)13-8/h4-6H,1-3H2.
What are the key properties of 2-[5-(bromomethyl)oxolan-2-yl]-5-iodo-1,3-thiazole?
2-[5-(bromomethyl)oxolan-2-yl]-5-iodo-1,3-thiazole has a molecular weight of 374.04 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(bromomethyl)oxolan-2-yl]-5-iodo-1,3-thiazole is sourced from PubChem (CID 126983681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).