1-[2,4,6-trioxo-3,5-bis[1-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate

C21H33N3O9S3 — CID 87175116

IUPAC1-[2,4,6-trioxo-3,5-bis[1-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate
SMILESCC(S)CC(=O)OC(C)n1c(=O)n(C(C)OC(=O)CC(C)S)c(=O)n(C(C)OC(=O)CC(C)S)c1=O
InChIInChI=1S/C21H33N3O9S3/c1-10(34)7-16(25)31-13(4)22-19(28)23(14(5)32-17(26)8-11(2)35)21(30)24(20(22)29)15(6)33-18(27)9-12(3)36/h10-15,34-36H,7-9H2,1-6H3
InChIKeyMOONPRVGBNOXFL-UHFFFAOYSA-N
MW567.71 g/mol
LogP1.48
Rot. Bonds12

About 1-[2,4,6-trioxo-3,5-bis[1-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate

1-[2,4,6-trioxo-3,5-bis[1-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate (PubChem CID 87175116) has the molecular formula C21H33N3O9S3 and a molecular weight of 567.71 g/mol. Its IUPAC name is 1-[2,4,6-trioxo-3,5-bis[1-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate.

Molecular Properties

Compound Name1-[2,4,6-trioxo-3,5-bis[1-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate
PubChem CID87175116
Molecular FormulaC21H33N3O9S3
Molecular Weight567.71 g/mol
Exact Mass567.14
IUPAC Name1-[2,4,6-trioxo-3,5-bis[1-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate
SMILESCC(S)CC(=O)OC(C)n1c(=O)n(C(C)OC(=O)CC(C)S)c(=O)n(C(C)OC(=O)CC(C)S)c1=O
InChIInChI=1S/C21H33N3O9S3/c1-10(34)7-16(25)31-13(4)22-19(28)23(14(5)32-17(26)8-11(2)35)21(30)24(20(22)29)15(6)33-18(27)9-12(3)36/h10-15,34-36H,7-9H2,1-6H3
InChIKeyMOONPRVGBNOXFL-UHFFFAOYSA-N
XLogP1.48
TPSA144.90 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.71
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Propanoic acid, 3-mercapto-, 1,1',1''-((2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tri-2,1-ethanediyl) ester
CID 118925
Tris[(3-mercaptopropionyloxy)-ethyl]-isocyanurate
CID 132139932
Butanoic acid, 3-mercapto-, 1,1a(2),1a(2)a(2)-[(2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tri-2,1-ethanediyl] ester
CID 57552342
3,5-Bis(3-mercaptoacetoxypropyl)-1-methyl-1,3,5-triazine-2,4,6(1h,3h,5h)-trione
CID 12062947
3-[2,4,6-Trioxo-3,5-bis[3-(3-sulfanylidenepropanoyloxy)propyl]-1,3,5-triazinan-1-yl]propyl 3-sulfanylidenepropanoate
CID 23509178
2-[2,4,6-Trioxo-3-propan-2-yl-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-3-ium-1-yl]ethyl 3-sulfanylpropanoate
CID 57155317
2-Sulfanylethyl 3-[2,4,6-trioxo-3,5-bis[3-oxo-3-(2-sulfanylethoxy)propyl]-1,3,5-triazinan-1-yl]propanoate
CID 57734206
2-Sulfanylethyl 3-[3-methyl-2,4,6-trioxo-5-[3-oxo-3-(2-sulfanylethoxy)propyl]-1,3,5-triazinan-1-yl]propanoate
CID 57937892
[2,4,6-Trioxo-3,5-bis(3-sulfanylpropanoyloxymethyl)-1,3,5-triazinan-1-yl]methyl butanoate
CID 58029173
2-[2,4,6-Trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate
CID 59503035
2-[2,4,6-Trioxo-3,5-bis[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl propanoate
CID 87103445
1,3,5-Tris[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione
CID 87131692

Frequently Asked Questions

What is the IUPAC name of 1-[2,4,6-trioxo-3,5-bis[1-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate?
The IUPAC name of 1-[2,4,6-trioxo-3,5-bis[1-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate (CID 87175116) is 1-[2,4,6-trioxo-3,5-bis[1-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate.
What is the SMILES notation for 1-[2,4,6-trioxo-3,5-bis[1-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate?
The canonical SMILES for 1-[2,4,6-trioxo-3,5-bis[1-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate is CC(S)CC(=O)OC(C)n1c(=O)n(C(C)OC(=O)CC(C)S)c(=O)n(C(C)OC(=O)CC(C)S)c1=O.
What is the InChIKey of 1-[2,4,6-trioxo-3,5-bis[1-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate?
The InChIKey is MOONPRVGBNOXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O9S3/c1-10(34)7-16(25)31-13(4)22-19(28)23(14(5)32-17(26)8-11(2)35)21(30)24(20(22)29)15(6)33-18(27)9-12(3)36/h10-15,34-36H,7-9H2,1-6H3.
What are the key properties of 1-[2,4,6-trioxo-3,5-bis[1-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate?
1-[2,4,6-trioxo-3,5-bis[1-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate has a molecular weight of 567.71 g/mol, XLogP of 1.48, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4,6-trioxo-3,5-bis[1-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate is sourced from PubChem (CID 87175116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).