methyl-[3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]sulfanium

C13H20N3O3S+ — CID 144591780

IUPACmethyl-[3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]sulfanium
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CCC[SH+]C)c1=O
InChIInChI=1S/C13H19N3O3S/c1-4-7-14-11(17)15(8-5-2)13(19)16(12(14)18)9-6-10-20-3/h4-5H,1-2,6-10H2,3H3/p+1
InChIKeyFSQXXTNMSLKEKO-UHFFFAOYSA-O
MW298.39 g/mol
LogP-0.62
Rot. Bonds8

About methyl-[3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]sulfanium

methyl-[3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]sulfanium (PubChem CID 144591780) has the molecular formula C13H20N3O3S+ and a molecular weight of 298.39 g/mol. Its IUPAC name is methyl-[3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]sulfanium.

Molecular Properties

Compound Namemethyl-[3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]sulfanium
PubChem CID144591780
Molecular FormulaC13H20N3O3S+
Molecular Weight298.39 g/mol
Exact Mass298.12
IUPAC Namemethyl-[3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]sulfanium
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(CCC[SH+]C)c1=O
InChIInChI=1S/C13H19N3O3S/c1-4-7-14-11(17)15(8-5-2)13(19)16(12(14)18)9-6-10-20-3/h4-5H,1-2,6-10H2,3H3/p+1
InChIKeyFSQXXTNMSLKEKO-UHFFFAOYSA-O
XLogP-0.62
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,3-Bis(prop-2-enyl)-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 15414730
1-(3-Prop-2-enylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 70586112
1,3-Bis(prop-2-enyl)-5-prop-2-enylsulfanyl-1,3,5-triazinane-2,4,6-trione
CID 88444691
1-(3-Methoxysulfanylpropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 89888623
3-[2,4,6-Trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propylsulfanium
CID 144044453
3-(3-Ethyl-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propyl-methylsulfanium
CID 144591783
3-[2-Hydroxy-4,6-dioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl-methylsulfanium
CID 145686473
3-(3,5-Dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propyl-methylsulfanium
CID 145686475
1-(3-Butylsulfanylpropyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 153657245
3-Prop-2-enyl-1-propyl-5-(3-propylsulfanylpropyl)-1,3,5-triazinane-2,4-dione
CID 159423231
1-[3-(2-Hydroxyethylsulfanyl)propyl]-3-prop-2-enyl-5-propyl-1,3,5-triazinane-2,4,6-trione
CID 161524038
1-(3-Butylsulfanylpropyl)-3-prop-2-enyl-5-propyl-1,3,5-triazinane-2,4,6-trione
CID 161762188

Frequently Asked Questions

What is the IUPAC name of methyl-[3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]sulfanium?
The IUPAC name of methyl-[3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]sulfanium (CID 144591780) is methyl-[3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]sulfanium.
What is the SMILES notation for methyl-[3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]sulfanium?
The canonical SMILES for methyl-[3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]sulfanium is C=CCn1c(=O)n(CC=C)c(=O)n(CCC[SH+]C)c1=O.
What is the InChIKey of methyl-[3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]sulfanium?
The InChIKey is FSQXXTNMSLKEKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N3O3S/c1-4-7-14-11(17)15(8-5-2)13(19)16(12(14)18)9-6-10-20-3/h4-5H,1-2,6-10H2,3H3/p+1.
What are the key properties of methyl-[3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]sulfanium?
methyl-[3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]sulfanium has a molecular weight of 298.39 g/mol, XLogP of -0.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]propyl]sulfanium is sourced from PubChem (CID 144591780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).