dimethyl 3-[4-(trifluoromethylsulfanyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C15H14F3NO5S — CID 168631631

IUPACdimethyl 3-[4-(trifluoromethylsulfanyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(SC(F)(F)F)cc2)COC1
InChIInChI=1S/C15H14F3NO5S/c1-22-13(20)11-7-24-8-19(12(11)14(21)23-2)9-3-5-10(6-4-9)25-15(16,17)18/h3-6H,7-8H2,1-2H3
InChIKeyWPRSAZIQVFWKJP-UHFFFAOYSA-N
MW377.34 g/mol
LogP2.69
Rot. Bonds4

About dimethyl 3-[4-(trifluoromethylsulfanyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[4-(trifluoromethylsulfanyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168631631) has the molecular formula C15H14F3NO5S and a molecular weight of 377.34 g/mol. Its IUPAC name is dimethyl 3-[4-(trifluoromethylsulfanyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-(trifluoromethylsulfanyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168631631
Molecular FormulaC15H14F3NO5S
Molecular Weight377.34 g/mol
Exact Mass377.05
IUPAC Namedimethyl 3-[4-(trifluoromethylsulfanyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(SC(F)(F)F)cc2)COC1
InChIInChI=1S/C15H14F3NO5S/c1-22-13(20)11-7-24-8-19(12(11)14(21)23-2)9-3-5-10(6-4-9)25-15(16,17)18/h3-6H,7-8H2,1-2H3
InChIKeyWPRSAZIQVFWKJP-UHFFFAOYSA-N
XLogP2.69
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-(trifluoromethylsulfanyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-(trifluoromethylsulfanyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168631631) is dimethyl 3-[4-(trifluoromethylsulfanyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-(trifluoromethylsulfanyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-(trifluoromethylsulfanyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(SC(F)(F)F)cc2)COC1.
What is the InChIKey of dimethyl 3-[4-(trifluoromethylsulfanyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is WPRSAZIQVFWKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO5S/c1-22-13(20)11-7-24-8-19(12(11)14(21)23-2)9-3-5-10(6-4-9)25-15(16,17)18/h3-6H,7-8H2,1-2H3.
What are the key properties of dimethyl 3-[4-(trifluoromethylsulfanyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[4-(trifluoromethylsulfanyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 377.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-(trifluoromethylsulfanyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168631631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).