2-(4-tert-butylphenoxy)-4,6-bis(phenylsulfanyl)-1,3,5-triazine

C25H23N3OS2 — CID 102396222

IUPAC2-(4-tert-butylphenoxy)-4,6-bis(phenylsulfanyl)-1,3,5-triazine
SMILESCC(C)(C)c1ccc(Oc2nc(Sc3ccccc3)nc(Sc3ccccc3)n2)cc1
InChIInChI=1S/C25H23N3OS2/c1-25(2,3)18-14-16-19(17-15-18)29-22-26-23(30-20-10-6-4-7-11-20)28-24(27-22)31-21-12-8-5-9-13-21/h4-17H,1-3H3
InChIKeySRJWRKZGQMALOG-UHFFFAOYSA-N
MW445.61 g/mol
LogP7.26
Rot. Bonds6

About 2-(4-tert-butylphenoxy)-4,6-bis(phenylsulfanyl)-1,3,5-triazine

2-(4-tert-butylphenoxy)-4,6-bis(phenylsulfanyl)-1,3,5-triazine (PubChem CID 102396222) has the molecular formula C25H23N3OS2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-4,6-bis(phenylsulfanyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-4,6-bis(phenylsulfanyl)-1,3,5-triazine
PubChem CID102396222
Molecular FormulaC25H23N3OS2
Molecular Weight445.61 g/mol
Exact Mass445.13
IUPAC Name2-(4-tert-butylphenoxy)-4,6-bis(phenylsulfanyl)-1,3,5-triazine
SMILESCC(C)(C)c1ccc(Oc2nc(Sc3ccccc3)nc(Sc3ccccc3)n2)cc1
InChIInChI=1S/C25H23N3OS2/c1-25(2,3)18-14-16-19(17-15-18)29-22-26-23(30-20-10-6-4-7-11-20)28-24(27-22)31-21-12-8-5-9-13-21/h4-17H,1-3H3
InChIKeySRJWRKZGQMALOG-UHFFFAOYSA-N
XLogP7.26
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-4,6-bis(phenylsulfanyl)-1,3,5-triazine?
The IUPAC name of 2-(4-tert-butylphenoxy)-4,6-bis(phenylsulfanyl)-1,3,5-triazine (CID 102396222) is 2-(4-tert-butylphenoxy)-4,6-bis(phenylsulfanyl)-1,3,5-triazine.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-4,6-bis(phenylsulfanyl)-1,3,5-triazine?
The canonical SMILES for 2-(4-tert-butylphenoxy)-4,6-bis(phenylsulfanyl)-1,3,5-triazine is CC(C)(C)c1ccc(Oc2nc(Sc3ccccc3)nc(Sc3ccccc3)n2)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-4,6-bis(phenylsulfanyl)-1,3,5-triazine?
The InChIKey is SRJWRKZGQMALOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3OS2/c1-25(2,3)18-14-16-19(17-15-18)29-22-26-23(30-20-10-6-4-7-11-20)28-24(27-22)31-21-12-8-5-9-13-21/h4-17H,1-3H3.
What are the key properties of 2-(4-tert-butylphenoxy)-4,6-bis(phenylsulfanyl)-1,3,5-triazine?
2-(4-tert-butylphenoxy)-4,6-bis(phenylsulfanyl)-1,3,5-triazine has a molecular weight of 445.61 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-4,6-bis(phenylsulfanyl)-1,3,5-triazine is sourced from PubChem (CID 102396222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).