1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-iodoamino]ethanone

C12H20IN3O6S2 — CID 163940853

IUPAC1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-iodoamino]ethanone
SMILESO=C(CN(I)CC(=O)N1CCS(=O)(=O)CC1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H20IN3O6S2/c13-16(9-11(17)14-1-5-23(19,20)6-2-14)10-12(18)15-3-7-24(21,22)8-4-15/h1-10H2
InChIKeyRQVRNLWDUCJMHJ-UHFFFAOYSA-N
MW493.35 g/mol
LogP-1.85
Rot. Bonds4

About 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-iodoamino]ethanone

1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-iodoamino]ethanone (PubChem CID 163940853) has the molecular formula C12H20IN3O6S2 and a molecular weight of 493.35 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-iodoamino]ethanone.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-iodoamino]ethanone
PubChem CID163940853
Molecular FormulaC12H20IN3O6S2
Molecular Weight493.35 g/mol
Exact Mass492.98
IUPAC Name1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-iodoamino]ethanone
SMILESO=C(CN(I)CC(=O)N1CCS(=O)(=O)CC1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H20IN3O6S2/c13-16(9-11(17)14-1-5-23(19,20)6-2-14)10-12(18)15-3-7-24(21,22)8-4-15/h1-10H2
InChIKeyRQVRNLWDUCJMHJ-UHFFFAOYSA-N
XLogP-1.85
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 5-1.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-iodoamino]ethanone?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-iodoamino]ethanone (CID 163940853) is 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-iodoamino]ethanone.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-iodoamino]ethanone?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-iodoamino]ethanone is O=C(CN(I)CC(=O)N1CCS(=O)(=O)CC1)N1CCS(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-iodoamino]ethanone?
The InChIKey is RQVRNLWDUCJMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20IN3O6S2/c13-16(9-11(17)14-1-5-23(19,20)6-2-14)10-12(18)15-3-7-24(21,22)8-4-15/h1-10H2.
What are the key properties of 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-iodoamino]ethanone?
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-iodoamino]ethanone has a molecular weight of 493.35 g/mol, XLogP of -1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]-iodoamino]ethanone is sourced from PubChem (CID 163940853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).