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

C12H13N3O2S2 — CID 135479916

IUPAC2-[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]-5-methoxyphenol
SMILESCOc1ccc(-c2nc(SC)nc(SC)n2)c(O)c1
InChIInChI=1S/C12H13N3O2S2/c1-17-7-4-5-8(9(16)6-7)10-13-11(18-2)15-12(14-10)19-3/h4-6,16H,1-3H3
InChIKeyXIVXGSSKCWYLBQ-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.70
Rot. Bonds4

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

2-[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]-5-methoxyphenol (PubChem CID 135479916) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]-5-methoxyphenol
PubChem CID135479916
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Name2-[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]-5-methoxyphenol
SMILESCOc1ccc(-c2nc(SC)nc(SC)n2)c(O)c1
InChIInChI=1S/C12H13N3O2S2/c1-17-7-4-5-8(9(16)6-7)10-13-11(18-2)15-12(14-10)19-3/h4-6,16H,1-3H3
InChIKeyXIVXGSSKCWYLBQ-UHFFFAOYSA-N
XLogP2.70
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]-5-methoxyphenol?
The IUPAC name of 2-[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]-5-methoxyphenol (CID 135479916) is 2-[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]-5-methoxyphenol.
What is the SMILES notation for 2-[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]-5-methoxyphenol?
The canonical SMILES for 2-[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]-5-methoxyphenol is COc1ccc(-c2nc(SC)nc(SC)n2)c(O)c1.
What is the InChIKey of 2-[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]-5-methoxyphenol?
The InChIKey is XIVXGSSKCWYLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-17-7-4-5-8(9(16)6-7)10-13-11(18-2)15-12(14-10)19-3/h4-6,16H,1-3H3.
What are the key properties of 2-[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]-5-methoxyphenol?
2-[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]-5-methoxyphenol has a molecular weight of 295.39 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis(methylsulfanyl)-1,3,5-triazin-2-yl]-5-methoxyphenol is sourced from PubChem (CID 135479916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).