[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy thiohypoiodite;ethane;methane

C13H23IN2O4S — CID 144654228

IUPAC[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy thiohypoiodite;ethane;methane
SMILESC.CC.CC1CC(COSI)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H13IN2O4S.C2H6.CH4/c1-6-4-7(5-16-18-11)17-9(6)13-3-2-8(14)12-10(13)15;1-2;/h2-3,6-7,9H,4-5H2,1H3,(H,12,14,15);1-2H3;1H4
InChIKeyJAVPXKVGLJBCHU-UHFFFAOYSA-N
MW430.31 g/mol
LogP3.14
Rot. Bonds4

About [5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy thiohypoiodite;ethane;methane

[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy thiohypoiodite;ethane;methane (PubChem CID 144654228) has the molecular formula C13H23IN2O4S and a molecular weight of 430.31 g/mol. Its IUPAC name is [5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy thiohypoiodite;ethane;methane.

Molecular Properties

Compound Name[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy thiohypoiodite;ethane;methane
PubChem CID144654228
Molecular FormulaC13H23IN2O4S
Molecular Weight430.31 g/mol
Exact Mass430.04
IUPAC Name[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy thiohypoiodite;ethane;methane
SMILESC.CC.CC1CC(COSI)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H13IN2O4S.C2H6.CH4/c1-6-4-7(5-16-18-11)17-9(6)13-3-2-8(14)12-10(13)15;1-2;/h2-3,6-7,9H,4-5H2,1H3,(H,12,14,15);1-2H3;1H4
InChIKeyJAVPXKVGLJBCHU-UHFFFAOYSA-N
XLogP3.14
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3S,5S)-5-(methoxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 145071280
ethane;1-[(3S,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 144654171
[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl 2-methyloxolane-2-carboxylate
CID 172580557
1-[3-fluoro-5-(methylperoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 144766802
1-[5-(dihydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 145078336
[(1R)-1-(1,3-dioxolan-2-yl)propyl] [(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl phenyl phosphate
CID 142622656
1-[(2R,3R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 135134474
benzenethiol;ethane;methanol;propan-2-yl 2-[2-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]hydrazinyl]propanoate
CID 144899519
[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy thiohypoiodite
CID 144807349
2-[2,2-dimethyl-3-(propan-2-yloxycarbonylamino)propanoyl]sulfanylethoxy-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]-oxophosphanium
CID 123789588
1-[(2S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 57102324
propyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate
CID 142289099

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy thiohypoiodite;ethane;methane?
The IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy thiohypoiodite;ethane;methane (CID 144654228) is [5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy thiohypoiodite;ethane;methane.
What is the SMILES notation for [5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy thiohypoiodite;ethane;methane?
The canonical SMILES for [5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy thiohypoiodite;ethane;methane is C.CC.CC1CC(COSI)OC1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy thiohypoiodite;ethane;methane?
The InChIKey is JAVPXKVGLJBCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2O4S.C2H6.CH4/c1-6-4-7(5-16-18-11)17-9(6)13-3-2-8(14)12-10(13)15;1-2;/h2-3,6-7,9H,4-5H2,1H3,(H,12,14,15);1-2H3;1H4.
What are the key properties of [5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy thiohypoiodite;ethane;methane?
[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy thiohypoiodite;ethane;methane has a molecular weight of 430.31 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy thiohypoiodite;ethane;methane is sourced from PubChem (CID 144654228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).