1,4-dioxane;1,1,1-trichloroethane

C6H11Cl3O2 — CID 159962083

IUPAC1,4-dioxane;1,1,1-trichloroethane
SMILESC1COCCO1.CC(Cl)(Cl)Cl
InChIInChI=1S/C4H8O2.C2H3Cl3/c1-2-6-4-3-5-1;1-2(3,4)5/h1-4H2;1H3
InChIKeyODLQWORIMIVWEY-UHFFFAOYSA-N
MW221.51 g/mol
LogP2.41
Rot. Bonds

About 1,4-dioxane;1,1,1-trichloroethane

1,4-dioxane;1,1,1-trichloroethane (PubChem CID 159962083) has the molecular formula C6H11Cl3O2 and a molecular weight of 221.51 g/mol. Its IUPAC name is 1,4-dioxane;1,1,1-trichloroethane.

Molecular Properties

Compound Name1,4-dioxane;1,1,1-trichloroethane
PubChem CID159962083
Molecular FormulaC6H11Cl3O2
Molecular Weight221.51 g/mol
Exact Mass219.98
IUPAC Name1,4-dioxane;1,1,1-trichloroethane
SMILESC1COCCO1.CC(Cl)(Cl)Cl
InChIInChI=1S/C4H8O2.C2H3Cl3/c1-2-6-4-3-5-1;1-2(3,4)5/h1-4H2;1H3
InChIKeyODLQWORIMIVWEY-UHFFFAOYSA-N
XLogP2.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.51
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,4-dioxane;1,1,1-trichloroethane?
The IUPAC name of 1,4-dioxane;1,1,1-trichloroethane (CID 159962083) is 1,4-dioxane;1,1,1-trichloroethane.
What is the SMILES notation for 1,4-dioxane;1,1,1-trichloroethane?
The canonical SMILES for 1,4-dioxane;1,1,1-trichloroethane is C1COCCO1.CC(Cl)(Cl)Cl.
What is the InChIKey of 1,4-dioxane;1,1,1-trichloroethane?
The InChIKey is ODLQWORIMIVWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C2H3Cl3/c1-2-6-4-3-5-1;1-2(3,4)5/h1-4H2;1H3.
What are the key properties of 1,4-dioxane;1,1,1-trichloroethane?
1,4-dioxane;1,1,1-trichloroethane has a molecular weight of 221.51 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;1,1,1-trichloroethane is sourced from PubChem (CID 159962083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).