(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy-dimethylsulfanium

C6H9ClN3O2S+ — CID 134857488

IUPAC(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy-dimethylsulfanium
SMILESCOc1nc(Cl)nc(O[S+](C)C)n1
InChIInChI=1S/C6H9ClN3O2S/c1-11-5-8-4(7)9-6(10-5)12-13(2)3/h1-3H3/q+1
InChIKeyALVVMFGAKQTIKA-UHFFFAOYSA-N
MW222.68 g/mol
LogP0.71
Rot. Bonds3

About (4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy-dimethylsulfanium

(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy-dimethylsulfanium (PubChem CID 134857488) has the molecular formula C6H9ClN3O2S+ and a molecular weight of 222.68 g/mol. Its IUPAC name is (4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy-dimethylsulfanium.

Molecular Properties

Compound Name(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy-dimethylsulfanium
PubChem CID134857488
Molecular FormulaC6H9ClN3O2S+
Molecular Weight222.68 g/mol
Exact Mass222.01
IUPAC Name(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy-dimethylsulfanium
SMILESCOc1nc(Cl)nc(O[S+](C)C)n1
InChIInChI=1S/C6H9ClN3O2S/c1-11-5-8-4(7)9-6(10-5)12-13(2)3/h1-3H3/q+1
InChIKeyALVVMFGAKQTIKA-UHFFFAOYSA-N
XLogP0.71
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy-dimethylsulfanium?
The IUPAC name of (4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy-dimethylsulfanium (CID 134857488) is (4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy-dimethylsulfanium.
What is the SMILES notation for (4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy-dimethylsulfanium?
The canonical SMILES for (4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy-dimethylsulfanium is COc1nc(Cl)nc(O[S+](C)C)n1.
What is the InChIKey of (4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy-dimethylsulfanium?
The InChIKey is ALVVMFGAKQTIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN3O2S/c1-11-5-8-4(7)9-6(10-5)12-13(2)3/h1-3H3/q+1.
What are the key properties of (4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy-dimethylsulfanium?
(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy-dimethylsulfanium has a molecular weight of 222.68 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy-dimethylsulfanium is sourced from PubChem (CID 134857488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).