1-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)sulfanyl]-1,3,5-triazinane-2,4,6-trione

C6H4N6O6S — CID 174902772

IUPAC1-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)sulfanyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(Sn2c(=O)[nH]c(=O)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C6H4N6O6S/c13-1-7-3(15)11(4(16)8-1)19-12-5(17)9-2(14)10-6(12)18/h(H2,7,8,13,15,16)(H2,9,10,14,17,18)
InChIKeyVTCNKHLCIOVVDE-UHFFFAOYSA-N
MW288.20 g/mol
LogP-4.28
Rot. Bonds2

About 1-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)sulfanyl]-1,3,5-triazinane-2,4,6-trione

1-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)sulfanyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 174902772) has the molecular formula C6H4N6O6S and a molecular weight of 288.20 g/mol. Its IUPAC name is 1-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)sulfanyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)sulfanyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID174902772
Molecular FormulaC6H4N6O6S
Molecular Weight288.20 g/mol
Exact Mass287.99
IUPAC Name1-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)sulfanyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(Sn2c(=O)[nH]c(=O)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C6H4N6O6S/c13-1-7-3(15)11(4(16)8-1)19-12-5(17)9-2(14)10-6(12)18/h(H2,7,8,13,15,16)(H2,9,10,14,17,18)
InChIKeyVTCNKHLCIOVVDE-UHFFFAOYSA-N
XLogP-4.28
TPSA175.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 5-4.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)sulfanyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)sulfanyl]-1,3,5-triazinane-2,4,6-trione (CID 174902772) is 1-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)sulfanyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)sulfanyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)sulfanyl]-1,3,5-triazinane-2,4,6-trione is O=c1[nH]c(=O)n(Sn2c(=O)[nH]c(=O)[nH]c2=O)c(=O)[nH]1.
What is the InChIKey of 1-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)sulfanyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is VTCNKHLCIOVVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N6O6S/c13-1-7-3(15)11(4(16)8-1)19-12-5(17)9-2(14)10-6(12)18/h(H2,7,8,13,15,16)(H2,9,10,14,17,18).
What are the key properties of 1-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)sulfanyl]-1,3,5-triazinane-2,4,6-trione?
1-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)sulfanyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 288.20 g/mol, XLogP of -4.28, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)sulfanyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 174902772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).