4-bromo-2-(2-chloroethylsulfonyl)-1,3-thiazole

C5H5BrClNO2S2 — CID 79399163

IUPAC4-bromo-2-(2-chloroethylsulfonyl)-1,3-thiazole
SMILESO=S(=O)(CCCl)c1nc(Br)cs1
InChIInChI=1S/C5H5BrClNO2S2/c6-4-3-11-5(8-4)12(9,10)2-1-7/h3H,1-2H2
InChIKeyIPRSKYZPJWGAQB-UHFFFAOYSA-N
MW290.59 g/mol
LogP1.92
Rot. Bonds3

About 4-bromo-2-(2-chloroethylsulfonyl)-1,3-thiazole

4-bromo-2-(2-chloroethylsulfonyl)-1,3-thiazole (PubChem CID 79399163) has the molecular formula C5H5BrClNO2S2 and a molecular weight of 290.59 g/mol. Its IUPAC name is 4-bromo-2-(2-chloroethylsulfonyl)-1,3-thiazole.

Molecular Properties

Compound Name4-bromo-2-(2-chloroethylsulfonyl)-1,3-thiazole
PubChem CID79399163
Molecular FormulaC5H5BrClNO2S2
Molecular Weight290.59 g/mol
Exact Mass288.86
IUPAC Name4-bromo-2-(2-chloroethylsulfonyl)-1,3-thiazole
SMILESO=S(=O)(CCCl)c1nc(Br)cs1
InChIInChI=1S/C5H5BrClNO2S2/c6-4-3-11-5(8-4)12(9,10)2-1-7/h3H,1-2H2
InChIKeyIPRSKYZPJWGAQB-UHFFFAOYSA-N
XLogP1.92
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.59
LogP ≤ 51.92
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 4-bromo-2-(2-chloroethylsulfonyl)-1,3-thiazole?
The IUPAC name of 4-bromo-2-(2-chloroethylsulfonyl)-1,3-thiazole (CID 79399163) is 4-bromo-2-(2-chloroethylsulfonyl)-1,3-thiazole.
What is the SMILES notation for 4-bromo-2-(2-chloroethylsulfonyl)-1,3-thiazole?
The canonical SMILES for 4-bromo-2-(2-chloroethylsulfonyl)-1,3-thiazole is O=S(=O)(CCCl)c1nc(Br)cs1.
What is the InChIKey of 4-bromo-2-(2-chloroethylsulfonyl)-1,3-thiazole?
The InChIKey is IPRSKYZPJWGAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrClNO2S2/c6-4-3-11-5(8-4)12(9,10)2-1-7/h3H,1-2H2.
What are the key properties of 4-bromo-2-(2-chloroethylsulfonyl)-1,3-thiazole?
4-bromo-2-(2-chloroethylsulfonyl)-1,3-thiazole has a molecular weight of 290.59 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-chloroethylsulfonyl)-1,3-thiazole is sourced from PubChem (CID 79399163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).