3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylic acid

C9H8O6S — CID 10800308

IUPAC3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylic acid
SMILESO=C(O)c1sc(C(=O)O)c2c1OCCCO2
InChIInChI=1S/C9H8O6S/c10-8(11)6-4-5(7(16-6)9(12)13)15-3-1-2-14-4/h1-3H2,(H,10,11)(H,12,13)
InChIKeyMCLQXEPXGNPDHG-UHFFFAOYSA-N
MW244.22 g/mol
LogP1.31
Rot. Bonds2

About 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylic acid

3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylic acid (PubChem CID 10800308) has the molecular formula C9H8O6S and a molecular weight of 244.22 g/mol. Its IUPAC name is 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylic acid.

Molecular Properties

Compound Name3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylic acid
PubChem CID10800308
Molecular FormulaC9H8O6S
Molecular Weight244.22 g/mol
Exact Mass244.00
IUPAC Name3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylic acid
SMILESO=C(O)c1sc(C(=O)O)c2c1OCCCO2
InChIInChI=1S/C9H8O6S/c10-8(11)6-4-5(7(16-6)9(12)13)15-3-1-2-14-4/h1-3H2,(H,10,11)(H,12,13)
InChIKeyMCLQXEPXGNPDHG-UHFFFAOYSA-N
XLogP1.31
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylic acid?
The IUPAC name of 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylic acid (CID 10800308) is 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylic acid.
What is the SMILES notation for 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylic acid?
The canonical SMILES for 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylic acid is O=C(O)c1sc(C(=O)O)c2c1OCCCO2.
What is the InChIKey of 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylic acid?
The InChIKey is MCLQXEPXGNPDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O6S/c10-8(11)6-4-5(7(16-6)9(12)13)15-3-1-2-14-4/h1-3H2,(H,10,11)(H,12,13).
What are the key properties of 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylic acid?
3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylic acid has a molecular weight of 244.22 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylic acid is sourced from PubChem (CID 10800308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).