1-[2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl]imidazolidin-2-one

C9H18N3O3S+ — CID 7189388

IUPAC1-[2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl]imidazolidin-2-one
SMILESO=C1NCCN1CC[NH+]1CCS(=O)(=O)CC1
InChIInChI=1S/C9H17N3O3S/c13-9-10-1-2-12(9)4-3-11-5-7-16(14,15)8-6-11/h1-8H2,(H,10,13)/p+1
InChIKeyPIYOYTHPCCPYKC-UHFFFAOYSA-O
MW248.33 g/mol
LogP-2.68
Rot. Bonds3

About 1-[2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl]imidazolidin-2-one

1-[2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl]imidazolidin-2-one (PubChem CID 7189388) has the molecular formula C9H18N3O3S+ and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl]imidazolidin-2-one
PubChem CID7189388
Molecular FormulaC9H18N3O3S+
Molecular Weight248.33 g/mol
Exact Mass248.11
IUPAC Name1-[2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl]imidazolidin-2-one
SMILESO=C1NCCN1CC[NH+]1CCS(=O)(=O)CC1
InChIInChI=1S/C9H17N3O3S/c13-9-10-1-2-12(9)4-3-11-5-7-16(14,15)8-6-11/h1-8H2,(H,10,13)/p+1
InChIKeyPIYOYTHPCCPYKC-UHFFFAOYSA-O
XLogP-2.68
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 5-2.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl]imidazolidin-2-one?
The IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl]imidazolidin-2-one (CID 7189388) is 1-[2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl]imidazolidin-2-one.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl]imidazolidin-2-one?
The canonical SMILES for 1-[2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl]imidazolidin-2-one is O=C1NCCN1CC[NH+]1CCS(=O)(=O)CC1.
What is the InChIKey of 1-[2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl]imidazolidin-2-one?
The InChIKey is PIYOYTHPCCPYKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17N3O3S/c13-9-10-1-2-12(9)4-3-11-5-7-16(14,15)8-6-11/h1-8H2,(H,10,13)/p+1.
What are the key properties of 1-[2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl]imidazolidin-2-one?
1-[2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl]imidazolidin-2-one has a molecular weight of 248.33 g/mol, XLogP of -2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl]imidazolidin-2-one is sourced from PubChem (CID 7189388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).