tetraethyl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate

C12H20N4O10S2 — CID 12525952

IUPACtetraethyl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate
SMILESCCOC(=O)N1N(C(=O)OCC)S(=O)N(C(=O)OCC)N(C(=O)OCC)S1=O
InChIInChI=1S/C12H20N4O10S2/c1-5-23-9(17)13-14(10(18)24-6-2)28(22)16(12(20)26-8-4)15(27(13)21)11(19)25-7-3/h5-8H2,1-4H3
InChIKeyGUIKTGDGGHFRFT-UHFFFAOYSA-N
MW444.44 g/mol
LogP0.82
Rot. Bonds4

About tetraethyl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate

tetraethyl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate (PubChem CID 12525952) has the molecular formula C12H20N4O10S2 and a molecular weight of 444.44 g/mol. Its IUPAC name is tetraethyl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate
PubChem CID12525952
Molecular FormulaC12H20N4O10S2
Molecular Weight444.44 g/mol
Exact Mass444.06
IUPAC Nametetraethyl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate
SMILESCCOC(=O)N1N(C(=O)OCC)S(=O)N(C(=O)OCC)N(C(=O)OCC)S1=O
InChIInChI=1S/C12H20N4O10S2/c1-5-23-9(17)13-14(10(18)24-6-2)28(22)16(12(20)26-8-4)15(27(13)21)11(19)25-7-3/h5-8H2,1-4H3
InChIKeyGUIKTGDGGHFRFT-UHFFFAOYSA-N
XLogP0.82
TPSA152.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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ethyl azetidine-1-carboxylate
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CID 175796855
ethyl carbamate
CID 158786750
ethyl carbamate
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ethyl carbamate
CID 21202847
CID 159370772
CID 159370772
ethyl pyrrolidine-1-carboxylate;methanol
CID 153400940
ethyl (2R)-2-methylaziridine-1-carboxylate
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ethyl azacycloundecane-1-carboxylate
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ethyl 2-methylprop-2-enoate
CID 130475774

Frequently Asked Questions

What is the IUPAC name of tetraethyl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate?
The IUPAC name of tetraethyl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate (CID 12525952) is tetraethyl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate.
What is the SMILES notation for tetraethyl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate?
The canonical SMILES for tetraethyl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate is CCOC(=O)N1N(C(=O)OCC)S(=O)N(C(=O)OCC)N(C(=O)OCC)S1=O.
What is the InChIKey of tetraethyl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate?
The InChIKey is GUIKTGDGGHFRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O10S2/c1-5-23-9(17)13-14(10(18)24-6-2)28(22)16(12(20)26-8-4)15(27(13)21)11(19)25-7-3/h5-8H2,1-4H3.
What are the key properties of tetraethyl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate?
tetraethyl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate has a molecular weight of 444.44 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 1,4-dioxo-1,4,2,3,5,6-dithiatetrazinane-2,3,5,6-tetracarboxylate is sourced from PubChem (CID 12525952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).