1-[5-(iodomethyl)-1,3-thiazol-2-yl]ethanone

C6H6INOS — CID 89328515

IUPAC1-[5-(iodomethyl)-1,3-thiazol-2-yl]ethanone
SMILESCC(=O)c1ncc(CI)s1
InChIInChI=1S/C6H6INOS/c1-4(9)6-8-3-5(2-7)10-6/h3H,2H2,1H3
InChIKeyFXMYSSGCZYOEST-UHFFFAOYSA-N
MW267.09 g/mol
LogP2.28
Rot. Bonds2

About 1-[5-(iodomethyl)-1,3-thiazol-2-yl]ethanone

1-[5-(iodomethyl)-1,3-thiazol-2-yl]ethanone (PubChem CID 89328515) has the molecular formula C6H6INOS and a molecular weight of 267.09 g/mol. Its IUPAC name is 1-[5-(iodomethyl)-1,3-thiazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(iodomethyl)-1,3-thiazol-2-yl]ethanone
PubChem CID89328515
Molecular FormulaC6H6INOS
Molecular Weight267.09 g/mol
Exact Mass266.92
IUPAC Name1-[5-(iodomethyl)-1,3-thiazol-2-yl]ethanone
SMILESCC(=O)c1ncc(CI)s1
InChIInChI=1S/C6H6INOS/c1-4(9)6-8-3-5(2-7)10-6/h3H,2H2,1H3
InChIKeyFXMYSSGCZYOEST-UHFFFAOYSA-N
XLogP2.28
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.09
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(iodomethyl)-1,3-thiazol-2-yl]ethanone?
The IUPAC name of 1-[5-(iodomethyl)-1,3-thiazol-2-yl]ethanone (CID 89328515) is 1-[5-(iodomethyl)-1,3-thiazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(iodomethyl)-1,3-thiazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(iodomethyl)-1,3-thiazol-2-yl]ethanone is CC(=O)c1ncc(CI)s1.
What is the InChIKey of 1-[5-(iodomethyl)-1,3-thiazol-2-yl]ethanone?
The InChIKey is FXMYSSGCZYOEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6INOS/c1-4(9)6-8-3-5(2-7)10-6/h3H,2H2,1H3.
What are the key properties of 1-[5-(iodomethyl)-1,3-thiazol-2-yl]ethanone?
1-[5-(iodomethyl)-1,3-thiazol-2-yl]ethanone has a molecular weight of 267.09 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(iodomethyl)-1,3-thiazol-2-yl]ethanone is sourced from PubChem (CID 89328515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).