4-chloro-5-(3-chloro-2,2-dimethylpropyl)-1,3-thiazole

C8H11Cl2NS — CID 165443549

IUPAC4-chloro-5-(3-chloro-2,2-dimethylpropyl)-1,3-thiazole
SMILESCC(C)(CCl)Cc1scnc1Cl
InChIInChI=1S/C8H11Cl2NS/c1-8(2,4-9)3-6-7(10)11-5-12-6/h5H,3-4H2,1-2H3
InChIKeyPLGRMRCVWZSGJF-UHFFFAOYSA-N
MW224.16 g/mol
LogP3.60
Rot. Bonds3

About 4-chloro-5-(3-chloro-2,2-dimethylpropyl)-1,3-thiazole

4-chloro-5-(3-chloro-2,2-dimethylpropyl)-1,3-thiazole (PubChem CID 165443549) has the molecular formula C8H11Cl2NS and a molecular weight of 224.16 g/mol. Its IUPAC name is 4-chloro-5-(3-chloro-2,2-dimethylpropyl)-1,3-thiazole.

Molecular Properties

Compound Name4-chloro-5-(3-chloro-2,2-dimethylpropyl)-1,3-thiazole
PubChem CID165443549
Molecular FormulaC8H11Cl2NS
Molecular Weight224.16 g/mol
Exact Mass223.00
IUPAC Name4-chloro-5-(3-chloro-2,2-dimethylpropyl)-1,3-thiazole
SMILESCC(C)(CCl)Cc1scnc1Cl
InChIInChI=1S/C8H11Cl2NS/c1-8(2,4-9)3-6-7(10)11-5-12-6/h5H,3-4H2,1-2H3
InChIKeyPLGRMRCVWZSGJF-UHFFFAOYSA-N
XLogP3.60
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.16
LogP ≤ 53.60
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 4-chloro-5-(3-chloro-2,2-dimethylpropyl)-1,3-thiazole?
The IUPAC name of 4-chloro-5-(3-chloro-2,2-dimethylpropyl)-1,3-thiazole (CID 165443549) is 4-chloro-5-(3-chloro-2,2-dimethylpropyl)-1,3-thiazole.
What is the SMILES notation for 4-chloro-5-(3-chloro-2,2-dimethylpropyl)-1,3-thiazole?
The canonical SMILES for 4-chloro-5-(3-chloro-2,2-dimethylpropyl)-1,3-thiazole is CC(C)(CCl)Cc1scnc1Cl.
What is the InChIKey of 4-chloro-5-(3-chloro-2,2-dimethylpropyl)-1,3-thiazole?
The InChIKey is PLGRMRCVWZSGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl2NS/c1-8(2,4-9)3-6-7(10)11-5-12-6/h5H,3-4H2,1-2H3.
What are the key properties of 4-chloro-5-(3-chloro-2,2-dimethylpropyl)-1,3-thiazole?
4-chloro-5-(3-chloro-2,2-dimethylpropyl)-1,3-thiazole has a molecular weight of 224.16 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(3-chloro-2,2-dimethylpropyl)-1,3-thiazole is sourced from PubChem (CID 165443549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).