(1,1-dioxo-1,4-thiazinan-4-yl)-(3-methylimidazol-3-ium-1-yl)methanone

C9H14N3O3S+ — CID 43581824

IUPAC(1,1-dioxo-1,4-thiazinan-4-yl)-(3-methylimidazol-3-ium-1-yl)methanone
SMILESC[n+]1ccn(C(=O)N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C9H14N3O3S/c1-10-2-3-12(8-10)9(13)11-4-6-16(14,15)7-5-11/h2-3,8H,4-7H2,1H3/q+1
InChIKeyKTGLUAXKKPQVAS-UHFFFAOYSA-N
MW244.30 g/mol
LogP-0.99
Rot. Bonds

About (1,1-dioxo-1,4-thiazinan-4-yl)-(3-methylimidazol-3-ium-1-yl)methanone

(1,1-dioxo-1,4-thiazinan-4-yl)-(3-methylimidazol-3-ium-1-yl)methanone (PubChem CID 43581824) has the molecular formula C9H14N3O3S+ and a molecular weight of 244.30 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-(3-methylimidazol-3-ium-1-yl)methanone.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-yl)-(3-methylimidazol-3-ium-1-yl)methanone
PubChem CID43581824
Molecular FormulaC9H14N3O3S+
Molecular Weight244.30 g/mol
Exact Mass244.08
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-yl)-(3-methylimidazol-3-ium-1-yl)methanone
SMILESC[n+]1ccn(C(=O)N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C9H14N3O3S/c1-10-2-3-12(8-10)9(13)11-4-6-16(14,15)7-5-11/h2-3,8H,4-7H2,1H3/q+1
InChIKeyKTGLUAXKKPQVAS-UHFFFAOYSA-N
XLogP-0.99
TPSA63.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3-methylimidazol-3-ium-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone iodide
CID 62992264
(3-methylimidazol-3-ium-1-yl)-(4-phenylpiperazin-1-yl)methanone
CID 39871302
(3-methylimidazol-3-ium-1-yl)-(4-propylpiperidin-1-yl)methanone
CID 62206116
(3-methylimidazol-3-ium-1-yl)-(2,2,6,6-tetramethylmorpholin-4-yl)methanone
CID 102744998
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-methylimidazol-3-ium-1-yl)methanone
CID 43620619
(3-methoxypyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide
CID 103536551
tert-butyl N-[[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-yl]methyl]carbamate
CID 59332940
(2,3-dimethylpiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone
CID 62124842
4-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 126509117
(3-methylimidazol-3-ium-1-yl)-[4-(2,2,2-trifluoro-1-phenylethylidene)piperidin-1-yl]methanone iodide
CID 175553575
(3-methylimidazol-3-ium-1-yl)-(2-methylpiperidin-1-yl)methanone iodide
CID 43145415
(2-ethylpyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide
CID 60974688

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-(3-methylimidazol-3-ium-1-yl)methanone?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-(3-methylimidazol-3-ium-1-yl)methanone (CID 43581824) is (1,1-dioxo-1,4-thiazinan-4-yl)-(3-methylimidazol-3-ium-1-yl)methanone.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl)-(3-methylimidazol-3-ium-1-yl)methanone?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl)-(3-methylimidazol-3-ium-1-yl)methanone is C[n+]1ccn(C(=O)N2CCS(=O)(=O)CC2)c1.
What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-yl)-(3-methylimidazol-3-ium-1-yl)methanone?
The InChIKey is KTGLUAXKKPQVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N3O3S/c1-10-2-3-12(8-10)9(13)11-4-6-16(14,15)7-5-11/h2-3,8H,4-7H2,1H3/q+1.
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-(3-methylimidazol-3-ium-1-yl)methanone?
(1,1-dioxo-1,4-thiazinan-4-yl)-(3-methylimidazol-3-ium-1-yl)methanone has a molecular weight of 244.30 g/mol, XLogP of -0.99, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,4-thiazinan-4-yl)-(3-methylimidazol-3-ium-1-yl)methanone is sourced from PubChem (CID 43581824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).