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

C8H8O4S — CID 778201

IUPACmethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate
SMILESCOC(=O)c1scc2c1OCCO2
InChIInChI=1S/C8H8O4S/c1-10-8(9)7-6-5(4-13-7)11-2-3-12-6/h4H,2-3H2,1H3
InChIKeyDEZUSZMWEWAYSI-UHFFFAOYSA-N
MW200.21 g/mol
LogP1.31
Rot. Bonds1

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

methyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate (PubChem CID 778201) has the molecular formula C8H8O4S and a molecular weight of 200.21 g/mol. Its IUPAC name is methyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate
PubChem CID778201
Molecular FormulaC8H8O4S
Molecular Weight200.21 g/mol
Exact Mass200.01
IUPAC Namemethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate
SMILESCOC(=O)c1scc2c1OCCO2
InChIInChI=1S/C8H8O4S/c1-10-8(9)7-6-5(4-13-7)11-2-3-12-6/h4H,2-3H2,1H3
InChIKeyDEZUSZMWEWAYSI-UHFFFAOYSA-N
XLogP1.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate?
The IUPAC name of methyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate (CID 778201) is methyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate.
What is the SMILES notation for methyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate?
The canonical SMILES for methyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate is COC(=O)c1scc2c1OCCO2.
What is the InChIKey of methyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate?
The InChIKey is DEZUSZMWEWAYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4S/c1-10-8(9)7-6-5(4-13-7)11-2-3-12-6/h4H,2-3H2,1H3.
What are the key properties of methyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate?
methyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate has a molecular weight of 200.21 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate is sourced from PubChem (CID 778201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).