2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-iodo-1H-pyrimidin-6-one

C12H9IN2O2S — CID 106600587

IUPAC2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CSc3ccccc3O2)ncc1I
InChIInChI=1S/C12H9IN2O2S/c13-7-5-14-11(15-12(7)16)9-6-18-10-4-2-1-3-8(10)17-9/h1-5,9H,6H2,(H,14,15,16)
InChIKeyHIMMHEBYITZQJQ-UHFFFAOYSA-N
MW372.19 g/mol
LogP2.60
Rot. Bonds1

About 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-iodo-1H-pyrimidin-6-one

2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 106600587) has the molecular formula C12H9IN2O2S and a molecular weight of 372.19 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID106600587
Molecular FormulaC12H9IN2O2S
Molecular Weight372.19 g/mol
Exact Mass371.94
IUPAC Name2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CSc3ccccc3O2)ncc1I
InChIInChI=1S/C12H9IN2O2S/c13-7-5-14-11(15-12(7)16)9-6-18-10-4-2-1-3-8(10)17-9/h1-5,9H,6H2,(H,14,15,16)
InChIKeyHIMMHEBYITZQJQ-UHFFFAOYSA-N
XLogP2.60
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.19
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidine-5-carbaldehyde
CID 106601967
2-phenyl-2,3-dihydro-1,4-benzoxathiine
CID 10398900
[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazol-5-yl]methanol
CID 106602116
2-(2,2-dimethylcyclopropyl)-5-iodo-1H-pyrimidin-6-one
CID 107925374
5-(bromomethyl)-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidine
CID 114205575
1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-5-yl]butan-2-amine
CID 106602007
1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpyrimidin-5-yl]ethanol
CID 106601994
5-iodo-2-(4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 66314710
1-[2-(2,3-dihydro-1,4-benzoxathiin-2-yl)pyrimidin-4-yl]propan-2-amine
CID 106602002
4-chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5,6,7,8-tetrahydroquinazoline
CID 106600601
4-tert-butyl-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,3-thiazole
CID 106602125
1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 106600408

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-iodo-1H-pyrimidin-6-one (CID 106600587) is 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-iodo-1H-pyrimidin-6-one is O=c1[nH]c(C2CSc3ccccc3O2)ncc1I.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is HIMMHEBYITZQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN2O2S/c13-7-5-14-11(15-12(7)16)9-6-18-10-4-2-1-3-8(10)17-9/h1-5,9H,6H2,(H,14,15,16).
What are the key properties of 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-iodo-1H-pyrimidin-6-one?
2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 372.19 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 106600587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).