2,4,6-tris(4-benzylsulfanylbutan-2-yloxy)-1,3,5-triazine

C36H45N3O3S3 — CID 139880662

IUPAC2,4,6-tris(4-benzylsulfanylbutan-2-yloxy)-1,3,5-triazine
SMILESCC(CCSCc1ccccc1)Oc1nc(OC(C)CCSCc2ccccc2)nc(OC(C)CCSCc2ccccc2)n1
InChIInChI=1S/C36H45N3O3S3/c1-28(19-22-43-25-31-13-7-4-8-14-31)40-34-37-35(41-29(2)20-23-44-26-32-15-9-5-10-16-32)39-36(38-34)42-30(3)21-24-45-27-33-17-11-6-12-18-33/h4-18,28-30H,19-27H2,1-3H3
InChIKeyKBROLAXXDRMTCH-UHFFFAOYSA-N
MW663.98 g/mol
LogP9.14
Rot. Bonds21

About 2,4,6-tris(4-benzylsulfanylbutan-2-yloxy)-1,3,5-triazine

2,4,6-tris(4-benzylsulfanylbutan-2-yloxy)-1,3,5-triazine (PubChem CID 139880662) has the molecular formula C36H45N3O3S3 and a molecular weight of 663.98 g/mol. Its IUPAC name is 2,4,6-tris(4-benzylsulfanylbutan-2-yloxy)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(4-benzylsulfanylbutan-2-yloxy)-1,3,5-triazine
PubChem CID139880662
Molecular FormulaC36H45N3O3S3
Molecular Weight663.98 g/mol
Exact Mass663.26
IUPAC Name2,4,6-tris(4-benzylsulfanylbutan-2-yloxy)-1,3,5-triazine
SMILESCC(CCSCc1ccccc1)Oc1nc(OC(C)CCSCc2ccccc2)nc(OC(C)CCSCc2ccccc2)n1
InChIInChI=1S/C36H45N3O3S3/c1-28(19-22-43-25-31-13-7-4-8-14-31)40-34-37-35(41-29(2)20-23-44-26-32-15-9-5-10-16-32)39-36(38-34)42-30(3)21-24-45-27-33-17-11-6-12-18-33/h4-18,28-30H,19-27H2,1-3H3
InChIKeyKBROLAXXDRMTCH-UHFFFAOYSA-N
XLogP9.14
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.98
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(4-benzylsulfanylbutan-2-yloxy)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(4-benzylsulfanylbutan-2-yloxy)-1,3,5-triazine (CID 139880662) is 2,4,6-tris(4-benzylsulfanylbutan-2-yloxy)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(4-benzylsulfanylbutan-2-yloxy)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(4-benzylsulfanylbutan-2-yloxy)-1,3,5-triazine is CC(CCSCc1ccccc1)Oc1nc(OC(C)CCSCc2ccccc2)nc(OC(C)CCSCc2ccccc2)n1.
What is the InChIKey of 2,4,6-tris(4-benzylsulfanylbutan-2-yloxy)-1,3,5-triazine?
The InChIKey is KBROLAXXDRMTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O3S3/c1-28(19-22-43-25-31-13-7-4-8-14-31)40-34-37-35(41-29(2)20-23-44-26-32-15-9-5-10-16-32)39-36(38-34)42-30(3)21-24-45-27-33-17-11-6-12-18-33/h4-18,28-30H,19-27H2,1-3H3.
What are the key properties of 2,4,6-tris(4-benzylsulfanylbutan-2-yloxy)-1,3,5-triazine?
2,4,6-tris(4-benzylsulfanylbutan-2-yloxy)-1,3,5-triazine has a molecular weight of 663.98 g/mol, XLogP of 9.14, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(4-benzylsulfanylbutan-2-yloxy)-1,3,5-triazine is sourced from PubChem (CID 139880662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).