1,3,5-tris[3-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione

C27H51N3O3S9 — CID 58900438

IUPAC1,3,5-tris[3-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione
SMILESCSCCSCCSCCCn1c(=O)n(CCCSCCSCCSC)c(=O)n(CCCSCCSCCSC)c1=O
InChIInChI=1S/C27H51N3O3S9/c1-34-13-16-40-22-19-37-10-4-7-28-25(31)29(8-5-11-38-20-23-41-17-14-35-2)27(33)30(26(28)32)9-6-12-39-21-24-42-18-15-36-3/h4-24H2,1-3H3
InChIKeyCSKSUSAIJANCKG-UHFFFAOYSA-N
MW754.33 g/mol
LogP5.83
Rot. Bonds30

About 1,3,5-tris[3-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione

1,3,5-tris[3-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 58900438) has the molecular formula C27H51N3O3S9 and a molecular weight of 754.33 g/mol. Its IUPAC name is 1,3,5-tris[3-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[3-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID58900438
Molecular FormulaC27H51N3O3S9
Molecular Weight754.33 g/mol
Exact Mass753.14
IUPAC Name1,3,5-tris[3-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione
SMILESCSCCSCCSCCCn1c(=O)n(CCCSCCSCCSC)c(=O)n(CCCSCCSCCSC)c1=O
InChIInChI=1S/C27H51N3O3S9/c1-34-13-16-40-22-19-37-10-4-7-28-25(31)29(8-5-11-38-20-23-41-17-14-35-2)27(33)30(26(28)32)9-6-12-39-21-24-42-18-15-36-3/h4-24H2,1-3H3
InChIKeyCSKSUSAIJANCKG-UHFFFAOYSA-N
XLogP5.83
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.33
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-Butyl-3-(3-sulfanylpropyl)-5-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione
CID 90140938
1,3-Bis(3-sulfanylpropyl)-5-[3-[3-[2,4,6-trioxo-3,5-bis(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione
CID 90142500
1-Methyl-3-[3-[3-[3-methyl-2,4,6-trioxo-5-(3-sulfanylpropyl)-1,3,5-triazinan-1-yl]propylsulfanyl]propyl]-5-(3-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 90165536
1-(2-Methylsulfanylpropyl)-3,5-bis(2-sulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 91056965
S-[3-[3-(3-acetylsulfanylpropyl)-5-butyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] ethanethioate
CID 118335941
1,3,5-Tris[3-(2-sulfanylethylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione
CID 130194361
1,3,5-Tris(2-dodecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione
CID 139890277
1,3,5-Tris(3-dodecylsulfanylpropyl)-1,3,5-triazinane-2,4,6-trione
CID 139890278
1,3,5-Tris(2-octadecylsulfanylethyl)-1,3,5-triazinane-2,4,6-trione
CID 139890279
1,3,5-Tris[3-(4-sulfanylbutylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione
CID 140312101
1,3,5-Tris[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione
CID 140312102

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[3-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[3-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione (CID 58900438) is 1,3,5-tris[3-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[3-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[3-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione is CSCCSCCSCCCn1c(=O)n(CCCSCCSCCSC)c(=O)n(CCCSCCSCCSC)c1=O.
What is the InChIKey of 1,3,5-tris[3-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is CSKSUSAIJANCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N3O3S9/c1-34-13-16-40-22-19-37-10-4-7-28-25(31)29(8-5-11-38-20-23-41-17-14-35-2)27(33)30(26(28)32)9-6-12-39-21-24-42-18-15-36-3/h4-24H2,1-3H3.
What are the key properties of 1,3,5-tris[3-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[3-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 754.33 g/mol, XLogP of 5.83, 30 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[3-[2-(2-methylsulfanylethylsulfanyl)ethylsulfanyl]propyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 58900438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).