1,3,5-tris[2-(2-sulfanylethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione

C15H27N3O6S3 — CID 54499507

IUPAC1,3,5-tris[2-(2-sulfanylethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCOCCS)c(=O)n(CCOCCS)c(=O)n1CCOCCS
InChIInChI=1S/C15H27N3O6S3/c19-13-16(1-4-22-7-10-25)14(20)18(3-6-24-9-12-27)15(21)17(13)2-5-23-8-11-26/h25-27H,1-12H2
InChIKeyYBLCDNQZRZJLHG-UHFFFAOYSA-N
MW441.60 g/mol
LogP-0.99
Rot. Bonds15

About 1,3,5-tris[2-(2-sulfanylethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione

1,3,5-tris[2-(2-sulfanylethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 54499507) has the molecular formula C15H27N3O6S3 and a molecular weight of 441.60 g/mol. Its IUPAC name is 1,3,5-tris[2-(2-sulfanylethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[2-(2-sulfanylethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID54499507
Molecular FormulaC15H27N3O6S3
Molecular Weight441.60 g/mol
Exact Mass441.11
IUPAC Name1,3,5-tris[2-(2-sulfanylethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCOCCS)c(=O)n(CCOCCS)c(=O)n1CCOCCS
InChIInChI=1S/C15H27N3O6S3/c19-13-16(1-4-22-7-10-25)14(20)18(3-6-24-9-12-27)15(21)17(13)2-5-23-8-11-26/h25-27H,1-12H2
InChIKeyYBLCDNQZRZJLHG-UHFFFAOYSA-N
XLogP-0.99
TPSA93.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-tris[3-(2-sulfanylethoxy)propyl]-1,3,5-triazinane-2,4,6-trione
CID 176684186
1,3-bis(prop-2-enyl)-5-[2-[2-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]ethoxy]ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
CID 122606130
1-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethyl]pyrrole-2,5-dione
CID 132917103
2-[2-(2-sulfanylethoxy)ethoxy]ethanethiol
CID 159182397
methane;1,3,5-tris(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 159573699
CID 172913565
CID 172913565
1-(2-hydroxyethyl)-3,5-bis(2-prop-2-enoxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 23024182
1,3,5-tris(2-trimethylsilyloxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 13139850
[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate;2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylpropanoate
CID 165041245
1-(2-hydroxyethyl)-3,5-bis(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 71196349
1-[2-[[3,5-bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-3-(2-hydroxyethyl)-5-(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 130209580
acetic acid;2-(2-sulfanylethoxy)ethanethiol
CID 162307882

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[2-(2-sulfanylethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[2-(2-sulfanylethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione (CID 54499507) is 1,3,5-tris[2-(2-sulfanylethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[2-(2-sulfanylethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[2-(2-sulfanylethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione is O=c1n(CCOCCS)c(=O)n(CCOCCS)c(=O)n1CCOCCS.
What is the InChIKey of 1,3,5-tris[2-(2-sulfanylethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is YBLCDNQZRZJLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O6S3/c19-13-16(1-4-22-7-10-25)14(20)18(3-6-24-9-12-27)15(21)17(13)2-5-23-8-11-26/h25-27H,1-12H2.
What are the key properties of 1,3,5-tris[2-(2-sulfanylethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[2-(2-sulfanylethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 441.60 g/mol, XLogP of -0.99, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[2-(2-sulfanylethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 54499507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).