1-(iodomethyl)-3-(sulfanylmethyl)-1,3,5-triazinane-2,4,6-trione

C5H6IN3O3S — CID 143286104

IUPAC1-(iodomethyl)-3-(sulfanylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(CI)c(=O)n1CS
InChIInChI=1S/C5H6IN3O3S/c6-1-8-3(10)7-4(11)9(2-13)5(8)12/h13H,1-2H2,(H,7,10,11)
InChIKeyIGQURTOCUQTFGY-UHFFFAOYSA-N
MW315.09 g/mol
LogP-1.02
Rot. Bonds2

About 1-(iodomethyl)-3-(sulfanylmethyl)-1,3,5-triazinane-2,4,6-trione

1-(iodomethyl)-3-(sulfanylmethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 143286104) has the molecular formula C5H6IN3O3S and a molecular weight of 315.09 g/mol. Its IUPAC name is 1-(iodomethyl)-3-(sulfanylmethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(iodomethyl)-3-(sulfanylmethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID143286104
Molecular FormulaC5H6IN3O3S
Molecular Weight315.09 g/mol
Exact Mass314.92
IUPAC Name1-(iodomethyl)-3-(sulfanylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1[nH]c(=O)n(CI)c(=O)n1CS
InChIInChI=1S/C5H6IN3O3S/c6-1-8-3(10)7-4(11)9(2-13)5(8)12/h13H,1-2H2,(H,7,10,11)
InChIKeyIGQURTOCUQTFGY-UHFFFAOYSA-N
XLogP-1.02
TPSA76.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.09
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-3-(sulfanylmethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(iodomethyl)-3-(sulfanylmethyl)-1,3,5-triazinane-2,4,6-trione (CID 143286104) is 1-(iodomethyl)-3-(sulfanylmethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(iodomethyl)-3-(sulfanylmethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(iodomethyl)-3-(sulfanylmethyl)-1,3,5-triazinane-2,4,6-trione is O=c1[nH]c(=O)n(CI)c(=O)n1CS.
What is the InChIKey of 1-(iodomethyl)-3-(sulfanylmethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is IGQURTOCUQTFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6IN3O3S/c6-1-8-3(10)7-4(11)9(2-13)5(8)12/h13H,1-2H2,(H,7,10,11).
What are the key properties of 1-(iodomethyl)-3-(sulfanylmethyl)-1,3,5-triazinane-2,4,6-trione?
1-(iodomethyl)-3-(sulfanylmethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 315.09 g/mol, XLogP of -1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-3-(sulfanylmethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 143286104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).