ethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate

C9H10O4S — CID 598102

IUPACethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate
SMILESCCOC(=O)c1scc2c1OCCO2
InChIInChI=1S/C9H10O4S/c1-2-11-9(10)8-7-6(5-14-8)12-3-4-13-7/h5H,2-4H2,1H3
InChIKeyWGKIXRIZQOQWTB-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.70
Rot. Bonds2

About ethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate

ethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate (PubChem CID 598102) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is ethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate
PubChem CID598102
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Nameethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate
SMILESCCOC(=O)c1scc2c1OCCO2
InChIInChI=1S/C9H10O4S/c1-2-11-9(10)8-7-6(5-14-8)12-3-4-13-7/h5H,2-4H2,1H3
InChIKeyWGKIXRIZQOQWTB-UHFFFAOYSA-N
XLogP1.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate?
The IUPAC name of ethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate (CID 598102) is ethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate.
What is the SMILES notation for ethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate?
The canonical SMILES for ethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate is CCOC(=O)c1scc2c1OCCO2.
What is the InChIKey of ethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate?
The InChIKey is WGKIXRIZQOQWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-2-11-9(10)8-7-6(5-14-8)12-3-4-13-7/h5H,2-4H2,1H3.
What are the key properties of ethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate?
ethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate has a molecular weight of 214.24 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate is sourced from PubChem (CID 598102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).