bis[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium

C13H23N3O6S2 — CID 123952133

IUPACbis[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium
SMILES[CH2-][NH+](CC(=O)N1CCS(=O)(=O)CC1)CC(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C13H23N3O6S2/c1-14(10-12(17)15-2-6-23(19,20)7-3-15)11-13(18)16-4-8-24(21,22)9-5-16/h14H,1-11H2
InChIKeyWTELUGLLQVQUFG-UHFFFAOYSA-N
MW381.48 g/mol
LogP-3.82
Rot. Bonds4

About bis[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium

bis[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium (PubChem CID 123952133) has the molecular formula C13H23N3O6S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is bis[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium.

Molecular Properties

Compound Namebis[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium
PubChem CID123952133
Molecular FormulaC13H23N3O6S2
Molecular Weight381.48 g/mol
Exact Mass381.10
IUPAC Namebis[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium
SMILES[CH2-][NH+](CC(=O)N1CCS(=O)(=O)CC1)CC(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C13H23N3O6S2/c1-14(10-12(17)15-2-6-23(19,20)7-3-15)11-13(18)16-4-8-24(21,22)9-5-16/h14H,1-11H2
InChIKeyWTELUGLLQVQUFG-UHFFFAOYSA-N
XLogP-3.82
TPSA113.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 5-3.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium?
The IUPAC name of bis[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium (CID 123952133) is bis[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium.
What is the SMILES notation for bis[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium?
The canonical SMILES for bis[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium is [CH2-][NH+](CC(=O)N1CCS(=O)(=O)CC1)CC(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of bis[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium?
The InChIKey is WTELUGLLQVQUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O6S2/c1-14(10-12(17)15-2-6-23(19,20)7-3-15)11-13(18)16-4-8-24(21,22)9-5-16/h14H,1-11H2.
What are the key properties of bis[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium?
bis[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium has a molecular weight of 381.48 g/mol, XLogP of -3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium is sourced from PubChem (CID 123952133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).