1,4-dioxane;hepta-1,3-diene;thiophene

C15H24O2S — CID 174695057

IUPAC1,4-dioxane;hepta-1,3-diene;thiophene
SMILESC1COCCO1.C=CC=CCCC.c1ccsc1
InChIInChI=1S/C7H12.C4H8O2.C4H4S/c1-3-5-7-6-4-2;1-2-6-4-3-5-1;1-2-4-5-3-1/h3,5,7H,1,4,6H2,2H3;1-4H2;1-4H
InChIKeyOBEQPZDUABCXSY-UHFFFAOYSA-N
MW268.42 g/mol
LogP4.31
Rot. Bonds3

About 1,4-dioxane;hepta-1,3-diene;thiophene

1,4-dioxane;hepta-1,3-diene;thiophene (PubChem CID 174695057) has the molecular formula C15H24O2S and a molecular weight of 268.42 g/mol. Its IUPAC name is 1,4-dioxane;hepta-1,3-diene;thiophene.

Molecular Properties

Compound Name1,4-dioxane;hepta-1,3-diene;thiophene
PubChem CID174695057
Molecular FormulaC15H24O2S
Molecular Weight268.42 g/mol
Exact Mass268.15
IUPAC Name1,4-dioxane;hepta-1,3-diene;thiophene
SMILESC1COCCO1.C=CC=CCCC.c1ccsc1
InChIInChI=1S/C7H12.C4H8O2.C4H4S/c1-3-5-7-6-4-2;1-2-6-4-3-5-1;1-2-4-5-3-1/h3,5,7H,1,4,6H2,2H3;1-4H2;1-4H
InChIKeyOBEQPZDUABCXSY-UHFFFAOYSA-N
XLogP4.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;hepta-1,3-diene;thiophene?
The IUPAC name of 1,4-dioxane;hepta-1,3-diene;thiophene (CID 174695057) is 1,4-dioxane;hepta-1,3-diene;thiophene.
What is the SMILES notation for 1,4-dioxane;hepta-1,3-diene;thiophene?
The canonical SMILES for 1,4-dioxane;hepta-1,3-diene;thiophene is C1COCCO1.C=CC=CCCC.c1ccsc1.
What is the InChIKey of 1,4-dioxane;hepta-1,3-diene;thiophene?
The InChIKey is OBEQPZDUABCXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12.C4H8O2.C4H4S/c1-3-5-7-6-4-2;1-2-6-4-3-5-1;1-2-4-5-3-1/h3,5,7H,1,4,6H2,2H3;1-4H2;1-4H.
What are the key properties of 1,4-dioxane;hepta-1,3-diene;thiophene?
1,4-dioxane;hepta-1,3-diene;thiophene has a molecular weight of 268.42 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;hepta-1,3-diene;thiophene is sourced from PubChem (CID 174695057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).