3-(3-ethyl-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propyl-methylsulfanium

C10H18N3O3S+ — CID 144591783

IUPAC3-(3-ethyl-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propyl-methylsulfanium
SMILESCCn1c(=O)n(C)c(=O)n(CCC[SH+]C)c1=O
InChIInChI=1S/C10H17N3O3S/c1-4-12-8(14)11(2)9(15)13(10(12)16)6-5-7-17-3/h4-7H2,1-3H3/p+1
InChIKeyFCESZQSXJPNXNZ-UHFFFAOYSA-O
MW260.34 g/mol
LogP-1.44
Rot. Bonds5

About 3-(3-ethyl-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propyl-methylsulfanium

3-(3-ethyl-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propyl-methylsulfanium (PubChem CID 144591783) has the molecular formula C10H18N3O3S+ and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-(3-ethyl-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propyl-methylsulfanium.

Molecular Properties

Compound Name3-(3-ethyl-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propyl-methylsulfanium
PubChem CID144591783
Molecular FormulaC10H18N3O3S+
Molecular Weight260.34 g/mol
Exact Mass260.11
IUPAC Name3-(3-ethyl-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propyl-methylsulfanium
SMILESCCn1c(=O)n(C)c(=O)n(CCC[SH+]C)c1=O
InChIInChI=1S/C10H17N3O3S/c1-4-12-8(14)11(2)9(15)13(10(12)16)6-5-7-17-3/h4-7H2,1-3H3/p+1
InChIKeyFCESZQSXJPNXNZ-UHFFFAOYSA-O
XLogP-1.44
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 5-1.44
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

S-(3-(3,5-Bis(3-(acetylthio)propyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl)propyl) ethanethioate
CID 338217
1,3,5-Tris(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 22556259
1,3,5-Tris[3-[difluoro(methyl)-lambda4-sulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione
CID 170264620
1-(Sulfanylmethyl)-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 21337093
1,3,5-Tris(2-methyl-3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 54062342
1,3,5-Tris[3-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione
CID 58900438
1,3,5-Tris(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 59141586
1,3,5-Tris(2-sulfanylbutyl)-1,3,5-triazinane-2,4,6-trione
CID 59141603
N,N,2,6-tetramethylthiomorpholine-4-carboxamide
CID 59881886
1-Propylsulfanyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 88895546
1-Butyl-3,5-bis(1-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 89298028
1-Butyl-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 90140941

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propyl-methylsulfanium?
The IUPAC name of 3-(3-ethyl-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propyl-methylsulfanium (CID 144591783) is 3-(3-ethyl-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propyl-methylsulfanium.
What is the SMILES notation for 3-(3-ethyl-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propyl-methylsulfanium?
The canonical SMILES for 3-(3-ethyl-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propyl-methylsulfanium is CCn1c(=O)n(C)c(=O)n(CCC[SH+]C)c1=O.
What is the InChIKey of 3-(3-ethyl-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propyl-methylsulfanium?
The InChIKey is FCESZQSXJPNXNZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H17N3O3S/c1-4-12-8(14)11(2)9(15)13(10(12)16)6-5-7-17-3/h4-7H2,1-3H3/p+1.
What are the key properties of 3-(3-ethyl-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propyl-methylsulfanium?
3-(3-ethyl-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propyl-methylsulfanium has a molecular weight of 260.34 g/mol, XLogP of -1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propyl-methylsulfanium is sourced from PubChem (CID 144591783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).