ethyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate

C12H22N2O4S — CID 54981400

IUPACethyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate
SMILESCCOC(=O)C1(N2CCNCC2)CCS(=O)(=O)CC1
InChIInChI=1S/C12H22N2O4S/c1-2-18-11(15)12(14-7-5-13-6-8-14)3-9-19(16,17)10-4-12/h13H,2-10H2,1H3
InChIKeyWFXFUPJFKZPZLQ-UHFFFAOYSA-N
MW290.38 g/mol
LogP-0.60
Rot. Bonds3

About ethyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate

ethyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate (PubChem CID 54981400) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is ethyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate
PubChem CID54981400
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Nameethyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate
SMILESCCOC(=O)C1(N2CCNCC2)CCS(=O)(=O)CC1
InChIInChI=1S/C12H22N2O4S/c1-2-18-11(15)12(14-7-5-13-6-8-14)3-9-19(16,17)10-4-12/h13H,2-10H2,1H3
InChIKeyWFXFUPJFKZPZLQ-UHFFFAOYSA-N
XLogP-0.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate?
The IUPAC name of ethyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate (CID 54981400) is ethyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate.
What is the SMILES notation for ethyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate?
The canonical SMILES for ethyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate is CCOC(=O)C1(N2CCNCC2)CCS(=O)(=O)CC1.
What is the InChIKey of ethyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate?
The InChIKey is WFXFUPJFKZPZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-2-18-11(15)12(14-7-5-13-6-8-14)3-9-19(16,17)10-4-12/h13H,2-10H2,1H3.
What are the key properties of ethyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate?
ethyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate has a molecular weight of 290.38 g/mol, XLogP of -0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate is sourced from PubChem (CID 54981400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).