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

C19H29N3O9S3 — CID 59503035

IUPAC2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate
SMILESCC(S)CC(=O)OCCn1c(=O)n(CCOC(=O)C(C)S)c(=O)n(CCOC(=O)C(C)S)c1=O
InChIInChI=1S/C19H29N3O9S3/c1-11(32)10-14(23)29-7-4-20-17(26)21(5-8-30-15(24)12(2)33)19(28)22(18(20)27)6-9-31-16(25)13(3)34/h11-13,32-34H,4-10H2,1-3H3
InChIKeyJWWGKMBOAOXMOY-UHFFFAOYSA-N
MW539.65 g/mol
LogP-0.85
Rot. Bonds13

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

2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate (PubChem CID 59503035) has the molecular formula C19H29N3O9S3 and a molecular weight of 539.65 g/mol. Its IUPAC name is 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate.

Molecular Properties

Compound Name2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate
PubChem CID59503035
Molecular FormulaC19H29N3O9S3
Molecular Weight539.65 g/mol
Exact Mass539.11
IUPAC Name2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate
SMILESCC(S)CC(=O)OCCn1c(=O)n(CCOC(=O)C(C)S)c(=O)n(CCOC(=O)C(C)S)c1=O
InChIInChI=1S/C19H29N3O9S3/c1-11(32)10-14(23)29-7-4-20-17(26)21(5-8-30-15(24)12(2)33)19(28)22(18(20)27)6-9-31-16(25)13(3)34/h11-13,32-34H,4-10H2,1-3H3
InChIKeyJWWGKMBOAOXMOY-UHFFFAOYSA-N
XLogP-0.85
TPSA144.90 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 5-0.85
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
[3-(3-Sulfanylbutanoyloxy)-2,2-bis(3-sulfanylbutanoyloxymethyl)propyl] 3-sulfanylbutanoate;4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate;[3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate;2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate
CID 163644704
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
16-Methyl-4,11-dioxa-7,8-dithia-1,14,16-triazabicyclo[12.3.1]octadecane-5,10,15,17,18-pentone
CID 12161013
2-[2,4,6-Trioxo-3,5-bis[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylacetate
CID 20451773
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
1,3,5-Tris(3-mercaptobutyloxyethyl)-1,3,5-triazine-2,4,6(1h, 3h, 5h)-trione
CID 57469276
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-[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

Frequently Asked Questions

What is the IUPAC name of 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate?
The IUPAC name of 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate (CID 59503035) is 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate.
What is the SMILES notation for 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate?
The canonical SMILES for 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate is CC(S)CC(=O)OCCn1c(=O)n(CCOC(=O)C(C)S)c(=O)n(CCOC(=O)C(C)S)c1=O.
What is the InChIKey of 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate?
The InChIKey is JWWGKMBOAOXMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O9S3/c1-11(32)10-14(23)29-7-4-20-17(26)21(5-8-30-15(24)12(2)33)19(28)22(18(20)27)6-9-31-16(25)13(3)34/h11-13,32-34H,4-10H2,1-3H3.
What are the key properties of 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate?
2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate has a molecular weight of 539.65 g/mol, XLogP of -0.85, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4,6-trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate is sourced from PubChem (CID 59503035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).