4-propan-2-yl-1,3-thiazole-2-carbonyl iodide

C7H8INOS — CID 89023690

IUPAC4-propan-2-yl-1,3-thiazole-2-carbonyl iodide
SMILESCC(C)c1csc(C(=O)I)n1
InChIInChI=1S/C7H8INOS/c1-4(2)5-3-11-7(9-5)6(8)10/h3-4H,1-2H3
InChIKeyBXRNJQMZDOBLBS-UHFFFAOYSA-N
MW281.12 g/mol
LogP2.84
Rot. Bonds2

About 4-propan-2-yl-1,3-thiazole-2-carbonyl iodide

4-propan-2-yl-1,3-thiazole-2-carbonyl iodide (PubChem CID 89023690) has the molecular formula C7H8INOS and a molecular weight of 281.12 g/mol. Its IUPAC name is 4-propan-2-yl-1,3-thiazole-2-carbonyl iodide.

Molecular Properties

Compound Name4-propan-2-yl-1,3-thiazole-2-carbonyl iodide
PubChem CID89023690
Molecular FormulaC7H8INOS
Molecular Weight281.12 g/mol
Exact Mass280.94
IUPAC Name4-propan-2-yl-1,3-thiazole-2-carbonyl iodide
SMILESCC(C)c1csc(C(=O)I)n1
InChIInChI=1S/C7H8INOS/c1-4(2)5-3-11-7(9-5)6(8)10/h3-4H,1-2H3
InChIKeyBXRNJQMZDOBLBS-UHFFFAOYSA-N
XLogP2.84
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.12
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1,3-thiazole-2-carbonyl iodide?
The IUPAC name of 4-propan-2-yl-1,3-thiazole-2-carbonyl iodide (CID 89023690) is 4-propan-2-yl-1,3-thiazole-2-carbonyl iodide.
What is the SMILES notation for 4-propan-2-yl-1,3-thiazole-2-carbonyl iodide?
The canonical SMILES for 4-propan-2-yl-1,3-thiazole-2-carbonyl iodide is CC(C)c1csc(C(=O)I)n1.
What is the InChIKey of 4-propan-2-yl-1,3-thiazole-2-carbonyl iodide?
The InChIKey is BXRNJQMZDOBLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8INOS/c1-4(2)5-3-11-7(9-5)6(8)10/h3-4H,1-2H3.
What are the key properties of 4-propan-2-yl-1,3-thiazole-2-carbonyl iodide?
4-propan-2-yl-1,3-thiazole-2-carbonyl iodide has a molecular weight of 281.12 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1,3-thiazole-2-carbonyl iodide is sourced from PubChem (CID 89023690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).