3-iodo-1,2-thiazole-4-carbaldehyde

C4H2INOS — CID 89169515

IUPAC3-iodo-1,2-thiazole-4-carbaldehyde
SMILESO=Cc1csnc1I
InChIInChI=1S/C4H2INOS/c5-4-3(1-7)2-8-6-4/h1-2H
InChIKeyVFBQEMDHUDYJRT-UHFFFAOYSA-N
MW239.04 g/mol
LogP1.56
Rot. Bonds1

About 3-iodo-1,2-thiazole-4-carbaldehyde

3-iodo-1,2-thiazole-4-carbaldehyde (PubChem CID 89169515) has the molecular formula C4H2INOS and a molecular weight of 239.04 g/mol. Its IUPAC name is 3-iodo-1,2-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name3-iodo-1,2-thiazole-4-carbaldehyde
PubChem CID89169515
Molecular FormulaC4H2INOS
Molecular Weight239.04 g/mol
Exact Mass238.89
IUPAC Name3-iodo-1,2-thiazole-4-carbaldehyde
SMILESO=Cc1csnc1I
InChIInChI=1S/C4H2INOS/c5-4-3(1-7)2-8-6-4/h1-2H
InChIKeyVFBQEMDHUDYJRT-UHFFFAOYSA-N
XLogP1.56
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.04
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-1,2-thiazole-4-carbaldehyde?
The IUPAC name of 3-iodo-1,2-thiazole-4-carbaldehyde (CID 89169515) is 3-iodo-1,2-thiazole-4-carbaldehyde.
What is the SMILES notation for 3-iodo-1,2-thiazole-4-carbaldehyde?
The canonical SMILES for 3-iodo-1,2-thiazole-4-carbaldehyde is O=Cc1csnc1I.
What is the InChIKey of 3-iodo-1,2-thiazole-4-carbaldehyde?
The InChIKey is VFBQEMDHUDYJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2INOS/c5-4-3(1-7)2-8-6-4/h1-2H.
What are the key properties of 3-iodo-1,2-thiazole-4-carbaldehyde?
3-iodo-1,2-thiazole-4-carbaldehyde has a molecular weight of 239.04 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1,2-thiazole-4-carbaldehyde is sourced from PubChem (CID 89169515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).