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

C21H39N3O6S3 — CID 87131692

IUPAC1,3,5-tris[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC(S)CCOC(C)n1c(=O)n(C(C)OCCC(C)S)c(=O)n(C(C)OCCC(C)S)c1=O
InChIInChI=1S/C21H39N3O6S3/c1-13(31)7-10-28-16(4)22-19(25)23(17(5)29-11-8-14(2)32)21(27)24(20(22)26)18(6)30-12-9-15(3)33/h13-18,31-33H,7-12H2,1-6H3
InChIKeyNMWFNMPZWKBLNF-UHFFFAOYSA-N
MW525.76 g/mol
LogP2.90
Rot. Bonds15

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

1,3,5-tris[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 87131692) has the molecular formula C21H39N3O6S3 and a molecular weight of 525.76 g/mol. Its IUPAC name is 1,3,5-tris[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID87131692
Molecular FormulaC21H39N3O6S3
Molecular Weight525.76 g/mol
Exact Mass525.20
IUPAC Name1,3,5-tris[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC(S)CCOC(C)n1c(=O)n(C(C)OCCC(C)S)c(=O)n(C(C)OCCC(C)S)c1=O
InChIInChI=1S/C21H39N3O6S3/c1-13(31)7-10-28-16(4)22-19(25)23(17(5)29-11-8-14(2)32)21(27)24(20(22)26)18(6)30-12-9-15(3)33/h13-18,31-33H,7-12H2,1-6H3
InChIKeyNMWFNMPZWKBLNF-UHFFFAOYSA-N
XLogP2.90
TPSA93.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.76
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione (CID 87131692) is 1,3,5-tris[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione is CC(S)CCOC(C)n1c(=O)n(C(C)OCCC(C)S)c(=O)n(C(C)OCCC(C)S)c1=O.
What is the InChIKey of 1,3,5-tris[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is NMWFNMPZWKBLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O6S3/c1-13(31)7-10-28-16(4)22-19(25)23(17(5)29-11-8-14(2)32)21(27)24(20(22)26)18(6)30-12-9-15(3)33/h13-18,31-33H,7-12H2,1-6H3.
What are the key properties of 1,3,5-tris[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 525.76 g/mol, XLogP of 2.90, 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[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 87131692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).