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

C21H39N3O6S3 — CID 57469276

IUPAC1,3,5-tris[2-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC(S)CCOCCn1c(=O)n(CCOCCC(C)S)c(=O)n(CCOCCC(C)S)c1=O
InChIInChI=1S/C21H39N3O6S3/c1-16(31)4-10-28-13-7-22-19(25)23(8-14-29-11-5-17(2)32)21(27)24(20(22)26)9-15-30-12-6-18(3)33/h16-18,31-33H,4-15H2,1-3H3
InChIKeyPAEWNKLGPBBWNM-UHFFFAOYSA-N
MW525.76 g/mol
LogP1.35
Rot. Bonds18

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

1,3,5-tris[2-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 57469276) has the molecular formula C21H39N3O6S3 and a molecular weight of 525.76 g/mol. Its IUPAC name is 1,3,5-tris[2-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[2-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID57469276
Molecular FormulaC21H39N3O6S3
Molecular Weight525.76 g/mol
Exact Mass525.20
IUPAC Name1,3,5-tris[2-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC(S)CCOCCn1c(=O)n(CCOCCC(C)S)c(=O)n(CCOCCC(C)S)c1=O
InChIInChI=1S/C21H39N3O6S3/c1-16(31)4-10-28-13-7-22-19(25)23(8-14-29-11-5-17(2)32)21(27)24(20(22)26)9-15-30-12-6-18(3)33/h16-18,31-33H,4-15H2,1-3H3
InChIKeyPAEWNKLGPBBWNM-UHFFFAOYSA-N
XLogP1.35
TPSA93.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.76
LogP ≤ 51.35
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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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[2-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[2-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione (CID 57469276) is 1,3,5-tris[2-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[2-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[2-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione is CC(S)CCOCCn1c(=O)n(CCOCCC(C)S)c(=O)n(CCOCCC(C)S)c1=O.
What is the InChIKey of 1,3,5-tris[2-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is PAEWNKLGPBBWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O6S3/c1-16(31)4-10-28-13-7-22-19(25)23(8-14-29-11-5-17(2)32)21(27)24(20(22)26)9-15-30-12-6-18(3)33/h16-18,31-33H,4-15H2,1-3H3.
What are the key properties of 1,3,5-tris[2-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[2-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 525.76 g/mol, XLogP of 1.35, 18 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-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 57469276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).