1-[2-(chloromethyl)-1,3-thiazol-4-yl]ethanone

C6H6ClNOS — CID 167728927

IUPAC1-[2-(chloromethyl)-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1csc(CCl)n1
InChIInChI=1S/C6H6ClNOS/c1-4(9)5-3-10-6(2-7)8-5/h3H,2H2,1H3
InChIKeyQVLXPDYOGBQZJL-UHFFFAOYSA-N
MW175.64 g/mol
LogP2.08
Rot. Bonds2

About 1-[2-(chloromethyl)-1,3-thiazol-4-yl]ethanone

1-[2-(chloromethyl)-1,3-thiazol-4-yl]ethanone (PubChem CID 167728927) has the molecular formula C6H6ClNOS and a molecular weight of 175.64 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(chloromethyl)-1,3-thiazol-4-yl]ethanone
PubChem CID167728927
Molecular FormulaC6H6ClNOS
Molecular Weight175.64 g/mol
Exact Mass174.99
IUPAC Name1-[2-(chloromethyl)-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1csc(CCl)n1
InChIInChI=1S/C6H6ClNOS/c1-4(9)5-3-10-6(2-7)8-5/h3H,2H2,1H3
InChIKeyQVLXPDYOGBQZJL-UHFFFAOYSA-N
XLogP2.08
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.64
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[2-(chloromethyl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[2-(chloromethyl)-1,3-thiazol-4-yl]ethanone (CID 167728927) is 1-[2-(chloromethyl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-(chloromethyl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[2-(chloromethyl)-1,3-thiazol-4-yl]ethanone is CC(=O)c1csc(CCl)n1.
What is the InChIKey of 1-[2-(chloromethyl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is QVLXPDYOGBQZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNOS/c1-4(9)5-3-10-6(2-7)8-5/h3H,2H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-1,3-thiazol-4-yl]ethanone?
1-[2-(chloromethyl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 175.64 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 167728927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).