diethyl 2,3-dihydrothiophene-2,5-dicarboxylate

C10H14O4S — CID 175741800

IUPACdiethyl 2,3-dihydrothiophene-2,5-dicarboxylate
SMILESCCOC(=O)C1=CCC(C(=O)OCC)S1
InChIInChI=1S/C10H14O4S/c1-3-13-9(11)7-5-6-8(15-7)10(12)14-4-2/h5,8H,3-4,6H2,1-2H3
InChIKeyOJMUVHTWFSHDNO-UHFFFAOYSA-N
MW230.28 g/mol
LogP1.50
Rot. Bonds4

About diethyl 2,3-dihydrothiophene-2,5-dicarboxylate

diethyl 2,3-dihydrothiophene-2,5-dicarboxylate (PubChem CID 175741800) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is diethyl 2,3-dihydrothiophene-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,3-dihydrothiophene-2,5-dicarboxylate
PubChem CID175741800
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Namediethyl 2,3-dihydrothiophene-2,5-dicarboxylate
SMILESCCOC(=O)C1=CCC(C(=O)OCC)S1
InChIInChI=1S/C10H14O4S/c1-3-13-9(11)7-5-6-8(15-7)10(12)14-4-2/h5,8H,3-4,6H2,1-2H3
InChIKeyOJMUVHTWFSHDNO-UHFFFAOYSA-N
XLogP1.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,3-dihydrothiophene-2,5-dicarboxylate?
The IUPAC name of diethyl 2,3-dihydrothiophene-2,5-dicarboxylate (CID 175741800) is diethyl 2,3-dihydrothiophene-2,5-dicarboxylate.
What is the SMILES notation for diethyl 2,3-dihydrothiophene-2,5-dicarboxylate?
The canonical SMILES for diethyl 2,3-dihydrothiophene-2,5-dicarboxylate is CCOC(=O)C1=CCC(C(=O)OCC)S1.
What is the InChIKey of diethyl 2,3-dihydrothiophene-2,5-dicarboxylate?
The InChIKey is OJMUVHTWFSHDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S/c1-3-13-9(11)7-5-6-8(15-7)10(12)14-4-2/h5,8H,3-4,6H2,1-2H3.
What are the key properties of diethyl 2,3-dihydrothiophene-2,5-dicarboxylate?
diethyl 2,3-dihydrothiophene-2,5-dicarboxylate has a molecular weight of 230.28 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,3-dihydrothiophene-2,5-dicarboxylate is sourced from PubChem (CID 175741800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).