3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium

C16H26N3S+ — CID 6929858

IUPAC3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
SMILESCc1c(C)c(C)c(CSC2=NC[NH+](C)CN2)c(C)c1C
InChIInChI=1S/C16H25N3S/c1-10-11(2)13(4)15(14(5)12(10)3)7-20-16-17-8-19(6)9-18-16/h7-9H2,1-6H3,(H,17,18)/p+1
InChIKeyVWBKRGIGXGRHTK-UHFFFAOYSA-O
MW292.47 g/mol
LogP1.85
Rot. Bonds2

About 3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium

3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium (PubChem CID 6929858) has the molecular formula C16H26N3S+ and a molecular weight of 292.47 g/mol. Its IUPAC name is 3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium.

Molecular Properties

Compound Name3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
PubChem CID6929858
Molecular FormulaC16H26N3S+
Molecular Weight292.47 g/mol
Exact Mass292.18
IUPAC Name3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium
SMILESCc1c(C)c(C)c(CSC2=NC[NH+](C)CN2)c(C)c1C
InChIInChI=1S/C16H25N3S/c1-10-11(2)13(4)15(14(5)12(10)3)7-20-16-17-8-19(6)9-18-16/h7-9H2,1-6H3,(H,17,18)/p+1
InChIKeyVWBKRGIGXGRHTK-UHFFFAOYSA-O
XLogP1.85
TPSA28.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The IUPAC name of 3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium (CID 6929858) is 3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium.
What is the SMILES notation for 3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The canonical SMILES for 3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium is Cc1c(C)c(C)c(CSC2=NC[NH+](C)CN2)c(C)c1C.
What is the InChIKey of 3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
The InChIKey is VWBKRGIGXGRHTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25N3S/c1-10-11(2)13(4)15(14(5)12(10)3)7-20-16-17-8-19(6)9-18-16/h7-9H2,1-6H3,(H,17,18)/p+1.
What are the key properties of 3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium?
3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium has a molecular weight of 292.47 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium is sourced from PubChem (CID 6929858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).