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

C11H20N2O4S — CID 54981399

IUPACmethyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate
SMILESCOC(=O)C1(N2CCNCC2)CCS(=O)(=O)CC1
InChIInChI=1S/C11H20N2O4S/c1-17-10(14)11(13-6-4-12-5-7-13)2-8-18(15,16)9-3-11/h12H,2-9H2,1H3
InChIKeyNXELBNJPLSIOHF-UHFFFAOYSA-N
MW276.36 g/mol
LogP-0.99
Rot. Bonds2

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

methyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate (PubChem CID 54981399) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate
PubChem CID54981399
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Namemethyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate
SMILESCOC(=O)C1(N2CCNCC2)CCS(=O)(=O)CC1
InChIInChI=1S/C11H20N2O4S/c1-17-10(14)11(13-6-4-12-5-7-13)2-8-18(15,16)9-3-11/h12H,2-9H2,1H3
InChIKeyNXELBNJPLSIOHF-UHFFFAOYSA-N
XLogP-0.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate?
The IUPAC name of methyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate (CID 54981399) is methyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate.
What is the SMILES notation for methyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate?
The canonical SMILES for methyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate is COC(=O)C1(N2CCNCC2)CCS(=O)(=O)CC1.
What is the InChIKey of methyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate?
The InChIKey is NXELBNJPLSIOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-17-10(14)11(13-6-4-12-5-7-13)2-8-18(15,16)9-3-11/h12H,2-9H2,1H3.
What are the key properties of methyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate?
methyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate has a molecular weight of 276.36 g/mol, XLogP of -0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate is sourced from PubChem (CID 54981399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).