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

C9H16N2O5S — CID 123842414

IUPACcarboxymethyl-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium
SMILES[CH2-][NH+](CC(=O)O)CC(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H16N2O5S/c1-10(7-9(13)14)6-8(12)11-2-4-17(15,16)5-3-11/h10H,1-7H2,(H,13,14)
InChIKeyNCZZKMMISJUVDL-UHFFFAOYSA-N
MW264.30 g/mol
LogP-3.00
Rot. Bonds4

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

carboxymethyl-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium (PubChem CID 123842414) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is carboxymethyl-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium.

Molecular Properties

Compound Namecarboxymethyl-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium
PubChem CID123842414
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Namecarboxymethyl-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium
SMILES[CH2-][NH+](CC(=O)O)CC(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H16N2O5S/c1-10(7-9(13)14)6-8(12)11-2-4-17(15,16)5-3-11/h10H,1-7H2,(H,13,14)
InChIKeyNCZZKMMISJUVDL-UHFFFAOYSA-N
XLogP-3.00
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-3.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 carboxymethyl-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium?
The IUPAC name of carboxymethyl-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium (CID 123842414) is carboxymethyl-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium.
What is the SMILES notation for carboxymethyl-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium?
The canonical SMILES for carboxymethyl-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium is [CH2-][NH+](CC(=O)O)CC(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of carboxymethyl-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium?
The InChIKey is NCZZKMMISJUVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-10(7-9(13)14)6-8(12)11-2-4-17(15,16)5-3-11/h10H,1-7H2,(H,13,14).
What are the key properties of carboxymethyl-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium?
carboxymethyl-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium has a molecular weight of 264.30 g/mol, XLogP of -3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-methanidylazanium is sourced from PubChem (CID 123842414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).