2,3-dihydrothieno[3,4-b][1,4]dioxine;methyl 2,3-dimethylbut-2-enoate

C13H18O4S — CID 70946008

IUPAC2,3-dihydrothieno[3,4-b][1,4]dioxine;methyl 2,3-dimethylbut-2-enoate
SMILESCOC(=O)C(C)=C(C)C.c1scc2c1OCCO2
InChIInChI=1S/C7H12O2.C6H6O2S/c1-5(2)6(3)7(8)9-4;1-2-8-6-4-9-3-5(6)7-1/h1-4H3;3-4H,1-2H2
InChIKeyQBQMAAQPKIBGIB-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.04
Rot. Bonds1

About 2,3-dihydrothieno[3,4-b][1,4]dioxine;methyl 2,3-dimethylbut-2-enoate

2,3-dihydrothieno[3,4-b][1,4]dioxine;methyl 2,3-dimethylbut-2-enoate (PubChem CID 70946008) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2,3-dihydrothieno[3,4-b][1,4]dioxine;methyl 2,3-dimethylbut-2-enoate.

Molecular Properties

Compound Name2,3-dihydrothieno[3,4-b][1,4]dioxine;methyl 2,3-dimethylbut-2-enoate
PubChem CID70946008
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name2,3-dihydrothieno[3,4-b][1,4]dioxine;methyl 2,3-dimethylbut-2-enoate
SMILESCOC(=O)C(C)=C(C)C.c1scc2c1OCCO2
InChIInChI=1S/C7H12O2.C6H6O2S/c1-5(2)6(3)7(8)9-4;1-2-8-6-4-9-3-5(6)7-1/h1-4H3;3-4H,1-2H2
InChIKeyQBQMAAQPKIBGIB-UHFFFAOYSA-N
XLogP3.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydrothieno[3,4-b][1,4]dioxine;methyl 2,3-dimethylbut-2-enoate?
The IUPAC name of 2,3-dihydrothieno[3,4-b][1,4]dioxine;methyl 2,3-dimethylbut-2-enoate (CID 70946008) is 2,3-dihydrothieno[3,4-b][1,4]dioxine;methyl 2,3-dimethylbut-2-enoate.
What is the SMILES notation for 2,3-dihydrothieno[3,4-b][1,4]dioxine;methyl 2,3-dimethylbut-2-enoate?
The canonical SMILES for 2,3-dihydrothieno[3,4-b][1,4]dioxine;methyl 2,3-dimethylbut-2-enoate is COC(=O)C(C)=C(C)C.c1scc2c1OCCO2.
What is the InChIKey of 2,3-dihydrothieno[3,4-b][1,4]dioxine;methyl 2,3-dimethylbut-2-enoate?
The InChIKey is QBQMAAQPKIBGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C6H6O2S/c1-5(2)6(3)7(8)9-4;1-2-8-6-4-9-3-5(6)7-1/h1-4H3;3-4H,1-2H2.
What are the key properties of 2,3-dihydrothieno[3,4-b][1,4]dioxine;methyl 2,3-dimethylbut-2-enoate?
2,3-dihydrothieno[3,4-b][1,4]dioxine;methyl 2,3-dimethylbut-2-enoate has a molecular weight of 270.35 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydrothieno[3,4-b][1,4]dioxine;methyl 2,3-dimethylbut-2-enoate is sourced from PubChem (CID 70946008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).