3-(4-methylpiperazin-1-yl)-1,1-dioxothiane-3-carboxylic acid

C11H20N2O4S — CID 63911066

IUPAC3-(4-methylpiperazin-1-yl)-1,1-dioxothiane-3-carboxylic acid
SMILESCN1CCN(C2(C(=O)O)CCCS(=O)(=O)C2)CC1
InChIInChI=1S/C11H20N2O4S/c1-12-4-6-13(7-5-12)11(10(14)15)3-2-8-18(16,17)9-11/h2-9H2,1H3,(H,14,15)
InChIKeyRJBHKDYEWVVMRS-UHFFFAOYSA-N
MW276.36 g/mol
LogP-0.73
Rot. Bonds2

About 3-(4-methylpiperazin-1-yl)-1,1-dioxothiane-3-carboxylic acid

3-(4-methylpiperazin-1-yl)-1,1-dioxothiane-3-carboxylic acid (PubChem CID 63911066) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-1,1-dioxothiane-3-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-1,1-dioxothiane-3-carboxylic acid
PubChem CID63911066
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name3-(4-methylpiperazin-1-yl)-1,1-dioxothiane-3-carboxylic acid
SMILESCN1CCN(C2(C(=O)O)CCCS(=O)(=O)C2)CC1
InChIInChI=1S/C11H20N2O4S/c1-12-4-6-13(7-5-12)11(10(14)15)3-2-8-18(16,17)9-11/h2-9H2,1H3,(H,14,15)
InChIKeyRJBHKDYEWVVMRS-UHFFFAOYSA-N
XLogP-0.73
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-1,1-dioxothiane-3-carboxylic acid?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-1,1-dioxothiane-3-carboxylic acid (CID 63911066) is 3-(4-methylpiperazin-1-yl)-1,1-dioxothiane-3-carboxylic acid.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-1,1-dioxothiane-3-carboxylic acid?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-1,1-dioxothiane-3-carboxylic acid is CN1CCN(C2(C(=O)O)CCCS(=O)(=O)C2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-1,1-dioxothiane-3-carboxylic acid?
The InChIKey is RJBHKDYEWVVMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-12-4-6-13(7-5-12)11(10(14)15)3-2-8-18(16,17)9-11/h2-9H2,1H3,(H,14,15).
What are the key properties of 3-(4-methylpiperazin-1-yl)-1,1-dioxothiane-3-carboxylic acid?
3-(4-methylpiperazin-1-yl)-1,1-dioxothiane-3-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of -0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-1,1-dioxothiane-3-carboxylic acid is sourced from PubChem (CID 63911066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).