4-(chloromethyl)-1,3-thiazole

C4H4ClNS — CID 2763290

IUPAC4-(chloromethyl)-1,3-thiazole
SMILESClCc1cscn1
InChIInChI=1S/C4H4ClNS/c5-1-4-2-7-3-6-4/h2-3H,1H2
InChIKeyQKWSLYINUYKIRF-UHFFFAOYSA-N
MW133.60 g/mol
LogP1.88
Rot. Bonds1

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

4-(chloromethyl)-1,3-thiazole (PubChem CID 2763290) has the molecular formula C4H4ClNS and a molecular weight of 133.60 g/mol. Its IUPAC name is 4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-1,3-thiazole
PubChem CID2763290
Molecular FormulaC4H4ClNS
Molecular Weight133.60 g/mol
Exact Mass132.98
IUPAC Name4-(chloromethyl)-1,3-thiazole
SMILESClCc1cscn1
InChIInChI=1S/C4H4ClNS/c5-1-4-2-7-3-6-4/h2-3H,1H2
InChIKeyQKWSLYINUYKIRF-UHFFFAOYSA-N
XLogP1.88
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.60
LogP ≤ 51.88
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-(chloromethyl)-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-1,3-thiazole (CID 2763290) is 4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-1,3-thiazole is ClCc1cscn1.
What is the InChIKey of 4-(chloromethyl)-1,3-thiazole?
The InChIKey is QKWSLYINUYKIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClNS/c5-1-4-2-7-3-6-4/h2-3H,1H2.
What are the key properties of 4-(chloromethyl)-1,3-thiazole?
4-(chloromethyl)-1,3-thiazole has a molecular weight of 133.60 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 2763290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).