methanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium

C11H17N2O4STl — CID 142985854

IUPACmethanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium
SMILESCS.Cc1cn(C2CCC(CO[Tl])O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H13N2O4.CH4S.Tl/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8;1-2;/h4,7-8H,2-3,5H2,1H3,(H,11,14,15);2H,1H3;/q-1;;+1
InChIKeyCHYOOIUBJHGGLB-UHFFFAOYSA-N
MW477.72 g/mol
LogP0.17
Rot. Bonds3

About methanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium

methanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium (PubChem CID 142985854) has the molecular formula C11H17N2O4STl and a molecular weight of 477.72 g/mol. Its IUPAC name is methanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium.

Molecular Properties

Compound Namemethanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium
PubChem CID142985854
Molecular FormulaC11H17N2O4STl
Molecular Weight477.72 g/mol
Exact Mass478.07
IUPAC Namemethanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium
SMILESCS.Cc1cn(C2CCC(CO[Tl])O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H13N2O4.CH4S.Tl/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8;1-2;/h4,7-8H,2-3,5H2,1H3,(H,11,14,15);2H,1H3;/q-1;;+1
InChIKeyCHYOOIUBJHGGLB-UHFFFAOYSA-N
XLogP0.17
TPSA73.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.72
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hypoiodite
CID 170193041
ethane;[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hypoiodite
CID 142985863
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphinous acid
CID 166965850
1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;sulfanol
CID 177038919
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 4319719
methyl-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 53436996
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
CID 164881982
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propanoate
CID 67831429
1-[(2R,5S)-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 164835448
5-methyl-1-[(2R,5S)-5-(phenylsulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 142887795
1-[(5S)-5-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71028658

Frequently Asked Questions

What is the IUPAC name of methanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium?
The IUPAC name of methanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium (CID 142985854) is methanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium.
What is the SMILES notation for methanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium?
The canonical SMILES for methanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium is CS.Cc1cn(C2CCC(CO[Tl])O2)c(=O)[nH]c1=O.
What is the InChIKey of methanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium?
The InChIKey is CHYOOIUBJHGGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N2O4.CH4S.Tl/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8;1-2;/h4,7-8H,2-3,5H2,1H3,(H,11,14,15);2H,1H3;/q-1;;+1.
What are the key properties of methanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium?
methanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium has a molecular weight of 477.72 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium is sourced from PubChem (CID 142985854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).