[2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate

C18H15N3O2S — CID 679790

IUPAC[2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate
SMILESCSc1nc(-c2ccccc2)nc(-c2ccccc2OC(C)=O)n1
InChIInChI=1S/C18H15N3O2S/c1-12(22)23-15-11-7-6-10-14(15)17-19-16(20-18(21-17)24-2)13-8-4-3-5-9-13/h3-11H,1-2H3
InChIKeyAQOBMOJESPQNPD-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.85
Rot. Bonds4

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

[2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate (PubChem CID 679790) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is [2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate
PubChem CID679790
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name[2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate
SMILESCSc1nc(-c2ccccc2)nc(-c2ccccc2OC(C)=O)n1
InChIInChI=1S/C18H15N3O2S/c1-12(22)23-15-11-7-6-10-14(15)17-19-16(20-18(21-17)24-2)13-8-4-3-5-9-13/h3-11H,1-2H3
InChIKeyAQOBMOJESPQNPD-UHFFFAOYSA-N
XLogP3.85
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate?
The IUPAC name of [2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate (CID 679790) is [2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate.
What is the SMILES notation for [2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate?
The canonical SMILES for [2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate is CSc1nc(-c2ccccc2)nc(-c2ccccc2OC(C)=O)n1.
What is the InChIKey of [2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate?
The InChIKey is AQOBMOJESPQNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-12(22)23-15-11-7-6-10-14(15)17-19-16(20-18(21-17)24-2)13-8-4-3-5-9-13/h3-11H,1-2H3.
What are the key properties of [2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate?
[2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate has a molecular weight of 337.40 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate is sourced from PubChem (CID 679790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).