5-methyl-1,2-oxazole-4-carbonyl chloride;thionyl dichloride

C5H4Cl3NO3S — CID 158350940

IUPAC5-methyl-1,2-oxazole-4-carbonyl chloride;thionyl dichloride
SMILESCc1oncc1C(=O)Cl.O=S(Cl)Cl
InChIInChI=1S/C5H4ClNO2.Cl2OS/c1-3-4(5(6)8)2-7-9-3;1-4(2)3/h2H,1H3;
InChIKeyGSHSQGBKEICXMR-UHFFFAOYSA-N
MW264.52 g/mol
LogP2.40
Rot. Bonds1

About 5-methyl-1,2-oxazole-4-carbonyl chloride;thionyl dichloride

5-methyl-1,2-oxazole-4-carbonyl chloride;thionyl dichloride (PubChem CID 158350940) has the molecular formula C5H4Cl3NO3S and a molecular weight of 264.52 g/mol. Its IUPAC name is 5-methyl-1,2-oxazole-4-carbonyl chloride;thionyl dichloride.

Molecular Properties

Compound Name5-methyl-1,2-oxazole-4-carbonyl chloride;thionyl dichloride
PubChem CID158350940
Molecular FormulaC5H4Cl3NO3S
Molecular Weight264.52 g/mol
Exact Mass262.90
IUPAC Name5-methyl-1,2-oxazole-4-carbonyl chloride;thionyl dichloride
SMILESCc1oncc1C(=O)Cl.O=S(Cl)Cl
InChIInChI=1S/C5H4ClNO2.Cl2OS/c1-3-4(5(6)8)2-7-9-3;1-4(2)3/h2H,1H3;
InChIKeyGSHSQGBKEICXMR-UHFFFAOYSA-N
XLogP2.40
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.52
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,2-oxazole-4-carbonyl chloride;thionyl dichloride?
The IUPAC name of 5-methyl-1,2-oxazole-4-carbonyl chloride;thionyl dichloride (CID 158350940) is 5-methyl-1,2-oxazole-4-carbonyl chloride;thionyl dichloride.
What is the SMILES notation for 5-methyl-1,2-oxazole-4-carbonyl chloride;thionyl dichloride?
The canonical SMILES for 5-methyl-1,2-oxazole-4-carbonyl chloride;thionyl dichloride is Cc1oncc1C(=O)Cl.O=S(Cl)Cl.
What is the InChIKey of 5-methyl-1,2-oxazole-4-carbonyl chloride;thionyl dichloride?
The InChIKey is GSHSQGBKEICXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNO2.Cl2OS/c1-3-4(5(6)8)2-7-9-3;1-4(2)3/h2H,1H3;.
What are the key properties of 5-methyl-1,2-oxazole-4-carbonyl chloride;thionyl dichloride?
5-methyl-1,2-oxazole-4-carbonyl chloride;thionyl dichloride has a molecular weight of 264.52 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,2-oxazole-4-carbonyl chloride;thionyl dichloride is sourced from PubChem (CID 158350940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).