4-(dichloromethyl)-1,3-thiazole

C4H3Cl2NS — CID 71359895

IUPAC4-(dichloromethyl)-1,3-thiazole
SMILESClC(Cl)c1cscn1
InChIInChI=1S/C4H3Cl2NS/c5-4(6)3-1-8-2-7-3/h1-2,4H
InChIKeyBKYQMLQAHYKEPT-UHFFFAOYSA-N
MW168.05 g/mol
LogP2.62
Rot. Bonds1

About 4-(dichloromethyl)-1,3-thiazole

4-(dichloromethyl)-1,3-thiazole (PubChem CID 71359895) has the molecular formula C4H3Cl2NS and a molecular weight of 168.05 g/mol. Its IUPAC name is 4-(dichloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(dichloromethyl)-1,3-thiazole
PubChem CID71359895
Molecular FormulaC4H3Cl2NS
Molecular Weight168.05 g/mol
Exact Mass166.94
IUPAC Name4-(dichloromethyl)-1,3-thiazole
SMILESClC(Cl)c1cscn1
InChIInChI=1S/C4H3Cl2NS/c5-4(6)3-1-8-2-7-3/h1-2,4H
InChIKeyBKYQMLQAHYKEPT-UHFFFAOYSA-N
XLogP2.62
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.05
LogP ≤ 52.62
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-(dichloromethyl)-1,3-thiazole?
The IUPAC name of 4-(dichloromethyl)-1,3-thiazole (CID 71359895) is 4-(dichloromethyl)-1,3-thiazole.
What is the SMILES notation for 4-(dichloromethyl)-1,3-thiazole?
The canonical SMILES for 4-(dichloromethyl)-1,3-thiazole is ClC(Cl)c1cscn1.
What is the InChIKey of 4-(dichloromethyl)-1,3-thiazole?
The InChIKey is BKYQMLQAHYKEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Cl2NS/c5-4(6)3-1-8-2-7-3/h1-2,4H.
What are the key properties of 4-(dichloromethyl)-1,3-thiazole?
4-(dichloromethyl)-1,3-thiazole has a molecular weight of 168.05 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dichloromethyl)-1,3-thiazole is sourced from PubChem (CID 71359895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).