2-[4-(2-hydroxy-4-methoxyphenyl)-6-methylsulfanyl-1,3,5-triazin-2-yl]-5-methoxyphenol

C18H17N3O4S — CID 135507643

IUPAC2-[4-(2-hydroxy-4-methoxyphenyl)-6-methylsulfanyl-1,3,5-triazin-2-yl]-5-methoxyphenol
SMILESCOc1ccc(-c2nc(SC)nc(-c3ccc(OC)cc3O)n2)c(O)c1
InChIInChI=1S/C18H17N3O4S/c1-24-10-4-6-12(14(22)8-10)16-19-17(21-18(20-16)26-3)13-7-5-11(25-2)9-15(13)23/h4-9,22-23H,1-3H3
InChIKeyAOFKXIRJCWKERQ-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.36
Rot. Bonds5

About 2-[4-(2-hydroxy-4-methoxyphenyl)-6-methylsulfanyl-1,3,5-triazin-2-yl]-5-methoxyphenol

2-[4-(2-hydroxy-4-methoxyphenyl)-6-methylsulfanyl-1,3,5-triazin-2-yl]-5-methoxyphenol (PubChem CID 135507643) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-[4-(2-hydroxy-4-methoxyphenyl)-6-methylsulfanyl-1,3,5-triazin-2-yl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[4-(2-hydroxy-4-methoxyphenyl)-6-methylsulfanyl-1,3,5-triazin-2-yl]-5-methoxyphenol
PubChem CID135507643
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name2-[4-(2-hydroxy-4-methoxyphenyl)-6-methylsulfanyl-1,3,5-triazin-2-yl]-5-methoxyphenol
SMILESCOc1ccc(-c2nc(SC)nc(-c3ccc(OC)cc3O)n2)c(O)c1
InChIInChI=1S/C18H17N3O4S/c1-24-10-4-6-12(14(22)8-10)16-19-17(21-18(20-16)26-3)13-7-5-11(25-2)9-15(13)23/h4-9,22-23H,1-3H3
InChIKeyAOFKXIRJCWKERQ-UHFFFAOYSA-N
XLogP3.36
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxy-4-methoxyphenyl)-6-methylsulfanyl-1,3,5-triazin-2-yl]-5-methoxyphenol?
The IUPAC name of 2-[4-(2-hydroxy-4-methoxyphenyl)-6-methylsulfanyl-1,3,5-triazin-2-yl]-5-methoxyphenol (CID 135507643) is 2-[4-(2-hydroxy-4-methoxyphenyl)-6-methylsulfanyl-1,3,5-triazin-2-yl]-5-methoxyphenol.
What is the SMILES notation for 2-[4-(2-hydroxy-4-methoxyphenyl)-6-methylsulfanyl-1,3,5-triazin-2-yl]-5-methoxyphenol?
The canonical SMILES for 2-[4-(2-hydroxy-4-methoxyphenyl)-6-methylsulfanyl-1,3,5-triazin-2-yl]-5-methoxyphenol is COc1ccc(-c2nc(SC)nc(-c3ccc(OC)cc3O)n2)c(O)c1.
What is the InChIKey of 2-[4-(2-hydroxy-4-methoxyphenyl)-6-methylsulfanyl-1,3,5-triazin-2-yl]-5-methoxyphenol?
The InChIKey is AOFKXIRJCWKERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-24-10-4-6-12(14(22)8-10)16-19-17(21-18(20-16)26-3)13-7-5-11(25-2)9-15(13)23/h4-9,22-23H,1-3H3.
What are the key properties of 2-[4-(2-hydroxy-4-methoxyphenyl)-6-methylsulfanyl-1,3,5-triazin-2-yl]-5-methoxyphenol?
2-[4-(2-hydroxy-4-methoxyphenyl)-6-methylsulfanyl-1,3,5-triazin-2-yl]-5-methoxyphenol has a molecular weight of 371.42 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxy-4-methoxyphenyl)-6-methylsulfanyl-1,3,5-triazin-2-yl]-5-methoxyphenol is sourced from PubChem (CID 135507643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).