2-sulfanylethyl 3-[2,4,6-trioxo-3-[3-oxo-3-(2-sulfanylethoxy)propyl]-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]propanoate

C18H27N3O9S3 — CID 58722085

IUPAC2-sulfanylethyl 3-[2,4,6-trioxo-3-[3-oxo-3-(2-sulfanylethoxy)propyl]-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]propanoate
SMILESO=C(CCS)OCCn1c(=O)n(CCC(=O)OCCS)c(=O)n(CCC(=O)OCCS)c1=O
InChIInChI=1S/C18H27N3O9S3/c22-13(29-8-11-32)1-4-19-16(25)20(5-2-14(23)30-9-12-33)18(27)21(17(19)26)6-7-28-15(24)3-10-31/h31-33H,1-12H2
InChIKeyJMDRVIWPDPKOCH-UHFFFAOYSA-N
MW525.63 g/mol
LogP-1.24
Rot. Bonds15

About 2-sulfanylethyl 3-[2,4,6-trioxo-3-[3-oxo-3-(2-sulfanylethoxy)propyl]-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]propanoate

2-sulfanylethyl 3-[2,4,6-trioxo-3-[3-oxo-3-(2-sulfanylethoxy)propyl]-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]propanoate (PubChem CID 58722085) has the molecular formula C18H27N3O9S3 and a molecular weight of 525.63 g/mol. Its IUPAC name is 2-sulfanylethyl 3-[2,4,6-trioxo-3-[3-oxo-3-(2-sulfanylethoxy)propyl]-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]propanoate.

Molecular Properties

Compound Name2-sulfanylethyl 3-[2,4,6-trioxo-3-[3-oxo-3-(2-sulfanylethoxy)propyl]-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]propanoate
PubChem CID58722085
Molecular FormulaC18H27N3O9S3
Molecular Weight525.63 g/mol
Exact Mass525.09
IUPAC Name2-sulfanylethyl 3-[2,4,6-trioxo-3-[3-oxo-3-(2-sulfanylethoxy)propyl]-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]propanoate
SMILESO=C(CCS)OCCn1c(=O)n(CCC(=O)OCCS)c(=O)n(CCC(=O)OCCS)c1=O
InChIInChI=1S/C18H27N3O9S3/c22-13(29-8-11-32)1-4-19-16(25)20(5-2-14(23)30-9-12-33)18(27)21(17(19)26)6-7-28-15(24)3-10-31/h31-33H,1-12H2
InChIKeyJMDRVIWPDPKOCH-UHFFFAOYSA-N
XLogP-1.24
TPSA144.90 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 5-1.24
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(2-mercaptoacetoxyethyl)-1-methyl-1,3,5-triazine-2,4,6(1h,3h,5h)-trione
CID 12062946
3,5-Bis(3-mercaptoacetoxypropyl)-1-methyl-1,3,5-triazine-2,4,6(1h,3h,5h)-trione
CID 12062947
18-Methyl-5,12-dioxa-8,9-dithia-1,16,18-triazabicyclo[14.3.1]icosane-6,11,17,19,20-pentone
CID 12161014
2-[2,4,6-Trioxo-3,5-bis[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylacetate
CID 20451773
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-3,5-bis[2-(3-sulfanylidenepropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylidenepropanoate
CID 23509182
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

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylethyl 3-[2,4,6-trioxo-3-[3-oxo-3-(2-sulfanylethoxy)propyl]-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]propanoate?
The IUPAC name of 2-sulfanylethyl 3-[2,4,6-trioxo-3-[3-oxo-3-(2-sulfanylethoxy)propyl]-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]propanoate (CID 58722085) is 2-sulfanylethyl 3-[2,4,6-trioxo-3-[3-oxo-3-(2-sulfanylethoxy)propyl]-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]propanoate.
What is the SMILES notation for 2-sulfanylethyl 3-[2,4,6-trioxo-3-[3-oxo-3-(2-sulfanylethoxy)propyl]-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]propanoate?
The canonical SMILES for 2-sulfanylethyl 3-[2,4,6-trioxo-3-[3-oxo-3-(2-sulfanylethoxy)propyl]-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]propanoate is O=C(CCS)OCCn1c(=O)n(CCC(=O)OCCS)c(=O)n(CCC(=O)OCCS)c1=O.
What is the InChIKey of 2-sulfanylethyl 3-[2,4,6-trioxo-3-[3-oxo-3-(2-sulfanylethoxy)propyl]-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]propanoate?
The InChIKey is JMDRVIWPDPKOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O9S3/c22-13(29-8-11-32)1-4-19-16(25)20(5-2-14(23)30-9-12-33)18(27)21(17(19)26)6-7-28-15(24)3-10-31/h31-33H,1-12H2.
What are the key properties of 2-sulfanylethyl 3-[2,4,6-trioxo-3-[3-oxo-3-(2-sulfanylethoxy)propyl]-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]propanoate?
2-sulfanylethyl 3-[2,4,6-trioxo-3-[3-oxo-3-(2-sulfanylethoxy)propyl]-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]propanoate has a molecular weight of 525.63 g/mol, XLogP of -1.24, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylethyl 3-[2,4,6-trioxo-3-[3-oxo-3-(2-sulfanylethoxy)propyl]-5-[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]propanoate is sourced from PubChem (CID 58722085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).