4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-iodo-1H-pyrimidin-6-one

C8H10IN3O3S — CID 136957516

IUPAC4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCS(=O)(=O)CC2)c1I
InChIInChI=1S/C8H10IN3O3S/c9-6-7(10-5-11-8(6)13)12-1-3-16(14,15)4-2-12/h5H,1-4H2,(H,10,11,13)
InChIKeyXVIBEIDDJOSBFP-UHFFFAOYSA-N
MW355.16 g/mol
LogP-0.39
Rot. Bonds1

About 4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-iodo-1H-pyrimidin-6-one

4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136957516) has the molecular formula C8H10IN3O3S and a molecular weight of 355.16 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID136957516
Molecular FormulaC8H10IN3O3S
Molecular Weight355.16 g/mol
Exact Mass354.95
IUPAC Name4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCS(=O)(=O)CC2)c1I
InChIInChI=1S/C8H10IN3O3S/c9-6-7(10-5-11-8(6)13)12-1-3-16(14,15)4-2-12/h5H,1-4H2,(H,10,11,13)
InChIKeyXVIBEIDDJOSBFP-UHFFFAOYSA-N
XLogP-0.39
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-iodo-1H-pyrimidin-6-one (CID 136957516) is 4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCS(=O)(=O)CC2)c1I.
What is the InChIKey of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is XVIBEIDDJOSBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10IN3O3S/c9-6-7(10-5-11-8(6)13)12-1-3-16(14,15)4-2-12/h5H,1-4H2,(H,10,11,13).
What are the key properties of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-iodo-1H-pyrimidin-6-one?
4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 355.16 g/mol, XLogP of -0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136957516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).