S-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl) ethanethioate

C7H8N2O4S — CID 23468183

IUPACS-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl) ethanethioate
SMILESCC(=O)SC1C(=O)NC(=O)N(C)C1=O
InChIInChI=1S/C7H8N2O4S/c1-3(10)14-4-5(11)8-7(13)9(2)6(4)12/h4H,1-2H3,(H,8,11,13)
InChIKeySRNYYNNGARYGRU-UHFFFAOYSA-N
MW216.22 g/mol
LogP-0.66
Rot. Bonds1

About S-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl) ethanethioate

S-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl) ethanethioate (PubChem CID 23468183) has the molecular formula C7H8N2O4S and a molecular weight of 216.22 g/mol. Its IUPAC name is S-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl) ethanethioate.

Molecular Properties

Compound NameS-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl) ethanethioate
PubChem CID23468183
Molecular FormulaC7H8N2O4S
Molecular Weight216.22 g/mol
Exact Mass216.02
IUPAC NameS-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl) ethanethioate
SMILESCC(=O)SC1C(=O)NC(=O)N(C)C1=O
InChIInChI=1S/C7H8N2O4S/c1-3(10)14-4-5(11)8-7(13)9(2)6(4)12/h4H,1-2H3,(H,8,11,13)
InChIKeySRNYYNNGARYGRU-UHFFFAOYSA-N
XLogP-0.66
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl) ethanethioate?
The IUPAC name of S-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl) ethanethioate (CID 23468183) is S-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl) ethanethioate.
What is the SMILES notation for S-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl) ethanethioate?
The canonical SMILES for S-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl) ethanethioate is CC(=O)SC1C(=O)NC(=O)N(C)C1=O.
What is the InChIKey of S-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl) ethanethioate?
The InChIKey is SRNYYNNGARYGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4S/c1-3(10)14-4-5(11)8-7(13)9(2)6(4)12/h4H,1-2H3,(H,8,11,13).
What are the key properties of S-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl) ethanethioate?
S-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl) ethanethioate has a molecular weight of 216.22 g/mol, XLogP of -0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl) ethanethioate is sourced from PubChem (CID 23468183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).