ethanone;hydroxymethanone;bis((hydroxymethyldisulfanyl)methanol);(methoxymethyldisulfanyl)methoxymethanone;(oxomethoxymethyldisulfanyl)methoxymethanone;tris(yttrium)

C16H28O16S8Y3-6 — CID 157366172

IUPACethanone;hydroxymethanone;bis((hydroxymethyldisulfanyl)methanol);(methoxymethyldisulfanyl)methoxymethanone;(oxomethoxymethyldisulfanyl)methoxymethanone;tris(yttrium)
SMILESCOCSSCO[C-]=O.C[C-]=O.O=[C-]O.O=[C-]O.O=[C-]OCSSCO[C-]=O.OCSSCO.OCSSCO.[Y].[Y].[Y]
InChIInChI=1S/C4H4O4S2.C4H7O3S2.2C2H6O2S2.C2H3O.2CHO2.3Y/c5-1-7-3-9-10-4-8-2-6;1-6-3-8-9-4-7-2-5;2*3-1-5-6-2-4;1-2-3;2*2-1-3;;;/h3-4H2;3-4H2,1H3;2*3-4H,1-2H2;1H3;2*(H,2,3);;;/q-2;-1;;;3*-1;;;
InChIKeySUADPMWCWVBJER-UHFFFAOYSA-N
MW999.64 g/mol
LogP1.33
Rot. Bonds19

About ethanone;hydroxymethanone;bis((hydroxymethyldisulfanyl)methanol);(methoxymethyldisulfanyl)methoxymethanone;(oxomethoxymethyldisulfanyl)methoxymethanone;tris(yttrium)

ethanone;hydroxymethanone;bis((hydroxymethyldisulfanyl)methanol);(methoxymethyldisulfanyl)methoxymethanone;(oxomethoxymethyldisulfanyl)methoxymethanone;tris(yttrium) (PubChem CID 157366172) has the molecular formula C16H28O16S8Y3-6 and a molecular weight of 999.64 g/mol. Its IUPAC name is ethanone;hydroxymethanone;bis((hydroxymethyldisulfanyl)methanol);(methoxymethyldisulfanyl)methoxymethanone;(oxomethoxymethyldisulfanyl)methoxymethanone;tris(yttrium).

Molecular Properties

Compound Nameethanone;hydroxymethanone;bis((hydroxymethyldisulfanyl)methanol);(methoxymethyldisulfanyl)methoxymethanone;(oxomethoxymethyldisulfanyl)methoxymethanone;tris(yttrium)
PubChem CID157366172
Molecular FormulaC16H28O16S8Y3-6
Molecular Weight999.64 g/mol
Exact Mass998.64
IUPAC Nameethanone;hydroxymethanone;bis((hydroxymethyldisulfanyl)methanol);(methoxymethyldisulfanyl)methoxymethanone;(oxomethoxymethyldisulfanyl)methoxymethanone;tris(yttrium)
SMILESCOCSSCO[C-]=O.C[C-]=O.O=[C-]O.O=[C-]O.O=[C-]OCSSCO[C-]=O.OCSSCO.OCSSCO.[Y].[Y].[Y]
InChIInChI=1S/C4H4O4S2.C4H7O3S2.2C2H6O2S2.C2H3O.2CHO2.3Y/c5-1-7-3-9-10-4-8-2-6;1-6-3-8-9-4-7-2-5;2*3-1-5-6-2-4;1-2-3;2*2-1-3;;;/h3-4H2;3-4H2,1H3;2*3-4H,1-2H2;1H3;2*(H,2,3);;;/q-2;-1;;;3*-1;;;
InChIKeySUADPMWCWVBJER-UHFFFAOYSA-N
XLogP1.33
TPSA260.72 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.64
LogP ≤ 51.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethanone;hydroxymethanone;bis((hydroxymethyldisulfanyl)methanol);(methoxymethyldisulfanyl)methoxymethanone;(oxomethoxymethyldisulfanyl)methoxymethanone;tris(yttrium) with MolForge

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Related Compounds

aluminum;ethoxymethanone;hydroxymethanone
CID 173457242
ethanone;ethyl acetate;methane;methoxymethoxymethanone;yttrium
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carbanide;hydroxymethanone;methoxymethanone;tungsten(2+);vanadium
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methane;methanol;methoxymethanone;yttrium
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butoxymethanone;hydroxymethanone;tin(4+)
CID 173100120
hydroxymethanone;methane;oxomethoxymethanone;[(oxomethylamino)methylamino]methanone;tris(yttrium)
CID 161458653
hydroxymethanone
CID 54723866
methoxymethanone;tungsten;hydrate
CID 58134243
CID 162461372
CID 162461372
chloromethane;dichloromethane;1,1-difluoroethane;difluoromethane;ethanone;fluoromethane;hydroxymethanone;methanol;methoxymethanone;[methoxy(methyl)amino]methanone;undecakis(yttrium)
CID 167639465
CID 173467521
CID 173467521
ethanol;methane;methoxyethane
CID 157365147

Frequently Asked Questions

What is the IUPAC name of ethanone;hydroxymethanone;bis((hydroxymethyldisulfanyl)methanol);(methoxymethyldisulfanyl)methoxymethanone;(oxomethoxymethyldisulfanyl)methoxymethanone;tris(yttrium)?
The IUPAC name of ethanone;hydroxymethanone;bis((hydroxymethyldisulfanyl)methanol);(methoxymethyldisulfanyl)methoxymethanone;(oxomethoxymethyldisulfanyl)methoxymethanone;tris(yttrium) (CID 157366172) is ethanone;hydroxymethanone;bis((hydroxymethyldisulfanyl)methanol);(methoxymethyldisulfanyl)methoxymethanone;(oxomethoxymethyldisulfanyl)methoxymethanone;tris(yttrium).
What is the SMILES notation for ethanone;hydroxymethanone;bis((hydroxymethyldisulfanyl)methanol);(methoxymethyldisulfanyl)methoxymethanone;(oxomethoxymethyldisulfanyl)methoxymethanone;tris(yttrium)?
The canonical SMILES for ethanone;hydroxymethanone;bis((hydroxymethyldisulfanyl)methanol);(methoxymethyldisulfanyl)methoxymethanone;(oxomethoxymethyldisulfanyl)methoxymethanone;tris(yttrium) is COCSSCO[C-]=O.C[C-]=O.O=[C-]O.O=[C-]O.O=[C-]OCSSCO[C-]=O.OCSSCO.OCSSCO.[Y].[Y].[Y].
What is the InChIKey of ethanone;hydroxymethanone;bis((hydroxymethyldisulfanyl)methanol);(methoxymethyldisulfanyl)methoxymethanone;(oxomethoxymethyldisulfanyl)methoxymethanone;tris(yttrium)?
The InChIKey is SUADPMWCWVBJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4S2.C4H7O3S2.2C2H6O2S2.C2H3O.2CHO2.3Y/c5-1-7-3-9-10-4-8-2-6;1-6-3-8-9-4-7-2-5;2*3-1-5-6-2-4;1-2-3;2*2-1-3;;;/h3-4H2;3-4H2,1H3;2*3-4H,1-2H2;1H3;2*(H,2,3);;;/q-2;-1;;;3*-1;;;.
What are the key properties of ethanone;hydroxymethanone;bis((hydroxymethyldisulfanyl)methanol);(methoxymethyldisulfanyl)methoxymethanone;(oxomethoxymethyldisulfanyl)methoxymethanone;tris(yttrium)?
ethanone;hydroxymethanone;bis((hydroxymethyldisulfanyl)methanol);(methoxymethyldisulfanyl)methoxymethanone;(oxomethoxymethyldisulfanyl)methoxymethanone;tris(yttrium) has a molecular weight of 999.64 g/mol, XLogP of 1.33, 19 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethanone;hydroxymethanone;bis((hydroxymethyldisulfanyl)methanol);(methoxymethyldisulfanyl)methoxymethanone;(oxomethoxymethyldisulfanyl)methoxymethanone;tris(yttrium) is sourced from PubChem (CID 157366172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).