1,3,5-tris(ethenylsulfonylmethyl)-1,3,5-triazinane-2,4,6-trione

C12H15N3O9S3 — CID 118899245

IUPAC1,3,5-tris(ethenylsulfonylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CS(=O)(=O)Cn1c(=O)n(CS(=O)(=O)C=C)c(=O)n(CS(=O)(=O)C=C)c1=O
InChIInChI=1S/C12H15N3O9S3/c1-4-25(19,20)7-13-10(16)14(8-26(21,22)5-2)12(18)15(11(13)17)9-27(23,24)6-3/h4-6H,1-3,7-9H2
InChIKeyYWVKLVHFAKYHPP-UHFFFAOYSA-N
MW441.47 g/mol
LogP-2.28
Rot. Bonds9

About 1,3,5-tris(ethenylsulfonylmethyl)-1,3,5-triazinane-2,4,6-trione

1,3,5-tris(ethenylsulfonylmethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 118899245) has the molecular formula C12H15N3O9S3 and a molecular weight of 441.47 g/mol. Its IUPAC name is 1,3,5-tris(ethenylsulfonylmethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(ethenylsulfonylmethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID118899245
Molecular FormulaC12H15N3O9S3
Molecular Weight441.47 g/mol
Exact Mass441.00
IUPAC Name1,3,5-tris(ethenylsulfonylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESC=CS(=O)(=O)Cn1c(=O)n(CS(=O)(=O)C=C)c(=O)n(CS(=O)(=O)C=C)c1=O
InChIInChI=1S/C12H15N3O9S3/c1-4-25(19,20)7-13-10(16)14(8-26(21,22)5-2)12(18)15(11(13)17)9-27(23,24)6-3/h4-6H,1-3,7-9H2
InChIKeyYWVKLVHFAKYHPP-UHFFFAOYSA-N
XLogP-2.28
TPSA168.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.47
LogP ≤ 5-2.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(ethenylsulfonylmethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(ethenylsulfonylmethyl)-1,3,5-triazinane-2,4,6-trione (CID 118899245) is 1,3,5-tris(ethenylsulfonylmethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(ethenylsulfonylmethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(ethenylsulfonylmethyl)-1,3,5-triazinane-2,4,6-trione is C=CS(=O)(=O)Cn1c(=O)n(CS(=O)(=O)C=C)c(=O)n(CS(=O)(=O)C=C)c1=O.
What is the InChIKey of 1,3,5-tris(ethenylsulfonylmethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is YWVKLVHFAKYHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O9S3/c1-4-25(19,20)7-13-10(16)14(8-26(21,22)5-2)12(18)15(11(13)17)9-27(23,24)6-3/h4-6H,1-3,7-9H2.
What are the key properties of 1,3,5-tris(ethenylsulfonylmethyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(ethenylsulfonylmethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 441.47 g/mol, XLogP of -2.28, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(ethenylsulfonylmethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 118899245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).