2-[3-methyl-2,4,6-trioxo-5-[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylacetate

C12H17N3O7S2 — CID 12062946

IUPAC2-[3-methyl-2,4,6-trioxo-5-[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylacetate
SMILESCn1c(=O)n(CCOC(=O)CS)c(=O)n(CCOC(=O)CS)c1=O
InChIInChI=1S/C12H17N3O7S2/c1-13-10(18)14(2-4-21-8(16)6-23)12(20)15(11(13)19)3-5-22-9(17)7-24/h23-24H,2-7H2,1H3
InChIKeyNEEOFYHHBBKDGL-UHFFFAOYSA-N
MW379.42 g/mol
LogP-2.35
Rot. Bonds8

About 2-[3-methyl-2,4,6-trioxo-5-[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylacetate

2-[3-methyl-2,4,6-trioxo-5-[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylacetate (PubChem CID 12062946) has the molecular formula C12H17N3O7S2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[3-methyl-2,4,6-trioxo-5-[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylacetate.

Molecular Properties

Compound Name2-[3-methyl-2,4,6-trioxo-5-[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylacetate
PubChem CID12062946
Molecular FormulaC12H17N3O7S2
Molecular Weight379.42 g/mol
Exact Mass379.05
IUPAC Name2-[3-methyl-2,4,6-trioxo-5-[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylacetate
SMILESCn1c(=O)n(CCOC(=O)CS)c(=O)n(CCOC(=O)CS)c1=O
InChIInChI=1S/C12H17N3O7S2/c1-13-10(18)14(2-4-21-8(16)6-23)12(20)15(11(13)19)3-5-22-9(17)7-24/h23-24H,2-7H2,1H3
InChIKeyNEEOFYHHBBKDGL-UHFFFAOYSA-N
XLogP-2.35
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.42
LogP ≤ 5-2.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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
(2,4,6-Trioxo-1,3,5-triazinane-1,3,5-triyl)tri(ethane-2,1-diyl) triacetate
CID 21535324
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
16-Methyl-4,11-dioxa-7,8-dithia-1,14,16-triazabicyclo[12.3.1]octadecane-5,10,15,17,18-pentone
CID 12161013
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
2-[2,4,6-Trioxo-3,5-bis[2-(3-sulfanylidenepropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylidenepropanoate
CID 23509182
1,3,5-Tris[2-(2-sulfanylethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione
CID 54499507
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2,4,6-trioxo-5-[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylacetate?
The IUPAC name of 2-[3-methyl-2,4,6-trioxo-5-[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylacetate (CID 12062946) is 2-[3-methyl-2,4,6-trioxo-5-[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylacetate.
What is the SMILES notation for 2-[3-methyl-2,4,6-trioxo-5-[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylacetate?
The canonical SMILES for 2-[3-methyl-2,4,6-trioxo-5-[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylacetate is Cn1c(=O)n(CCOC(=O)CS)c(=O)n(CCOC(=O)CS)c1=O.
What is the InChIKey of 2-[3-methyl-2,4,6-trioxo-5-[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylacetate?
The InChIKey is NEEOFYHHBBKDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O7S2/c1-13-10(18)14(2-4-21-8(16)6-23)12(20)15(11(13)19)3-5-22-9(17)7-24/h23-24H,2-7H2,1H3.
What are the key properties of 2-[3-methyl-2,4,6-trioxo-5-[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylacetate?
2-[3-methyl-2,4,6-trioxo-5-[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylacetate has a molecular weight of 379.42 g/mol, XLogP of -2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2,4,6-trioxo-5-[2-(2-sulfanylacetyl)oxyethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylacetate is sourced from PubChem (CID 12062946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).