methyl 2-(2-methoxy-2-oxoethyl)sulfanylacetate;1,3,5-tris(2-hydroxybutyl)-1,3,5-triazinane-2,4,6-trione

C21H37N3O10S — CID 160540223

IUPACmethyl 2-(2-methoxy-2-oxoethyl)sulfanylacetate;1,3,5-tris(2-hydroxybutyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCC(O)Cn1c(=O)n(CC(O)CC)c(=O)n(CC(O)CC)c1=O.COC(=O)CSCC(=O)OC
InChIInChI=1S/C15H27N3O6.C6H10O4S/c1-4-10(19)7-16-13(22)17(8-11(20)5-2)15(24)18(14(16)23)9-12(21)6-3;1-9-5(7)3-11-4-6(8)10-2/h10-12,19-21H,4-9H2,1-3H3;3-4H2,1-2H3
InChIKeyQWRLXTAVAXTADI-UHFFFAOYSA-N
MW523.61 g/mol
LogP-1.45
Rot. Bonds13

About methyl 2-(2-methoxy-2-oxoethyl)sulfanylacetate;1,3,5-tris(2-hydroxybutyl)-1,3,5-triazinane-2,4,6-trione

methyl 2-(2-methoxy-2-oxoethyl)sulfanylacetate;1,3,5-tris(2-hydroxybutyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 160540223) has the molecular formula C21H37N3O10S and a molecular weight of 523.61 g/mol. Its IUPAC name is methyl 2-(2-methoxy-2-oxoethyl)sulfanylacetate;1,3,5-tris(2-hydroxybutyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Namemethyl 2-(2-methoxy-2-oxoethyl)sulfanylacetate;1,3,5-tris(2-hydroxybutyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID160540223
Molecular FormulaC21H37N3O10S
Molecular Weight523.61 g/mol
Exact Mass523.22
IUPAC Namemethyl 2-(2-methoxy-2-oxoethyl)sulfanylacetate;1,3,5-tris(2-hydroxybutyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCC(O)Cn1c(=O)n(CC(O)CC)c(=O)n(CC(O)CC)c1=O.COC(=O)CSCC(=O)OC
InChIInChI=1S/C15H27N3O6.C6H10O4S/c1-4-10(19)7-16-13(22)17(8-11(20)5-2)15(24)18(14(16)23)9-12(21)6-3;1-9-5(7)3-11-4-6(8)10-2/h10-12,19-21H,4-9H2,1-3H3;3-4H2,1-2H3
InChIKeyQWRLXTAVAXTADI-UHFFFAOYSA-N
XLogP-1.45
TPSA179.29 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 5-1.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methoxy-2-oxoethyl)sulfanylacetate;1,3,5-tris(2-hydroxybutyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of methyl 2-(2-methoxy-2-oxoethyl)sulfanylacetate;1,3,5-tris(2-hydroxybutyl)-1,3,5-triazinane-2,4,6-trione (CID 160540223) is methyl 2-(2-methoxy-2-oxoethyl)sulfanylacetate;1,3,5-tris(2-hydroxybutyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for methyl 2-(2-methoxy-2-oxoethyl)sulfanylacetate;1,3,5-tris(2-hydroxybutyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for methyl 2-(2-methoxy-2-oxoethyl)sulfanylacetate;1,3,5-tris(2-hydroxybutyl)-1,3,5-triazinane-2,4,6-trione is CCC(O)Cn1c(=O)n(CC(O)CC)c(=O)n(CC(O)CC)c1=O.COC(=O)CSCC(=O)OC.
What is the InChIKey of methyl 2-(2-methoxy-2-oxoethyl)sulfanylacetate;1,3,5-tris(2-hydroxybutyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is QWRLXTAVAXTADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O6.C6H10O4S/c1-4-10(19)7-16-13(22)17(8-11(20)5-2)15(24)18(14(16)23)9-12(21)6-3;1-9-5(7)3-11-4-6(8)10-2/h10-12,19-21H,4-9H2,1-3H3;3-4H2,1-2H3.
What are the key properties of methyl 2-(2-methoxy-2-oxoethyl)sulfanylacetate;1,3,5-tris(2-hydroxybutyl)-1,3,5-triazinane-2,4,6-trione?
methyl 2-(2-methoxy-2-oxoethyl)sulfanylacetate;1,3,5-tris(2-hydroxybutyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 523.61 g/mol, XLogP of -1.45, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methoxy-2-oxoethyl)sulfanylacetate;1,3,5-tris(2-hydroxybutyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 160540223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).