methyl 2-[(4-methoxy-6-methylsulfanyl-1,3,5-triazin-2-yl)oxy]benzoate

C13H13N3O4S — CID 19989358

IUPACmethyl 2-[(4-methoxy-6-methylsulfanyl-1,3,5-triazin-2-yl)oxy]benzoate
SMILESCOC(=O)c1ccccc1Oc1nc(OC)nc(SC)n1
InChIInChI=1S/C13H13N3O4S/c1-18-10(17)8-6-4-5-7-9(8)20-12-14-11(19-2)15-13(16-12)21-3/h4-7H,1-3H3
InChIKeyKFCWUTSCYGGXOF-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.18
Rot. Bonds5

About methyl 2-[(4-methoxy-6-methylsulfanyl-1,3,5-triazin-2-yl)oxy]benzoate

methyl 2-[(4-methoxy-6-methylsulfanyl-1,3,5-triazin-2-yl)oxy]benzoate (PubChem CID 19989358) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is methyl 2-[(4-methoxy-6-methylsulfanyl-1,3,5-triazin-2-yl)oxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-methoxy-6-methylsulfanyl-1,3,5-triazin-2-yl)oxy]benzoate
PubChem CID19989358
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Namemethyl 2-[(4-methoxy-6-methylsulfanyl-1,3,5-triazin-2-yl)oxy]benzoate
SMILESCOC(=O)c1ccccc1Oc1nc(OC)nc(SC)n1
InChIInChI=1S/C13H13N3O4S/c1-18-10(17)8-6-4-5-7-9(8)20-12-14-11(19-2)15-13(16-12)21-3/h4-7H,1-3H3
InChIKeyKFCWUTSCYGGXOF-UHFFFAOYSA-N
XLogP2.18
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(4-methoxy-6-methylsulfanyl-1,3,5-triazin-2-yl)oxy]benzoate with MolForge

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Related Compounds

2-O-(4,6-dimethoxy-1,3,5-triazin-2-yl) 1-O-methyl benzene-1,2-dicarboxylate
CID 10734366
methyl 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate
CID 2275598
ethane;methyl 2-methoxybenzoate
CID 178037044
2-(2-methoxycarbonylphenoxy)benzoic acid
CID 166513979
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid
CID 88600635
dimethylamino 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-6-thiophen-2-ylbenzoate
CID 54165404
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(3,5-dichlorophenoxy)benzoate
CID 15036758
ethane;ethanol;methyl 2-phosphanyloxybenzoate;hydrate
CID 171064290
methyl 2-(4-bromo-2-fluorophenoxy)benzoate
CID 90285144
methyl 5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoate
CID 1214892

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methoxy-6-methylsulfanyl-1,3,5-triazin-2-yl)oxy]benzoate?
The IUPAC name of methyl 2-[(4-methoxy-6-methylsulfanyl-1,3,5-triazin-2-yl)oxy]benzoate (CID 19989358) is methyl 2-[(4-methoxy-6-methylsulfanyl-1,3,5-triazin-2-yl)oxy]benzoate.
What is the SMILES notation for methyl 2-[(4-methoxy-6-methylsulfanyl-1,3,5-triazin-2-yl)oxy]benzoate?
The canonical SMILES for methyl 2-[(4-methoxy-6-methylsulfanyl-1,3,5-triazin-2-yl)oxy]benzoate is COC(=O)c1ccccc1Oc1nc(OC)nc(SC)n1.
What is the InChIKey of methyl 2-[(4-methoxy-6-methylsulfanyl-1,3,5-triazin-2-yl)oxy]benzoate?
The InChIKey is KFCWUTSCYGGXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-18-10(17)8-6-4-5-7-9(8)20-12-14-11(19-2)15-13(16-12)21-3/h4-7H,1-3H3.
What are the key properties of methyl 2-[(4-methoxy-6-methylsulfanyl-1,3,5-triazin-2-yl)oxy]benzoate?
methyl 2-[(4-methoxy-6-methylsulfanyl-1,3,5-triazin-2-yl)oxy]benzoate has a molecular weight of 307.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methoxy-6-methylsulfanyl-1,3,5-triazin-2-yl)oxy]benzoate is sourced from PubChem (CID 19989358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).