3-benzylsulfanyl-4-hydroxy-6-[3-(trifluoromethoxy)phenyl]pyran-2-one

C19H13F3O4S — CID 54681381

IUPAC3-benzylsulfanyl-4-hydroxy-6-[3-(trifluoromethoxy)phenyl]pyran-2-one
SMILESO=c1oc(-c2cccc(OC(F)(F)F)c2)cc(O)c1SCc1ccccc1
InChIInChI=1S/C19H13F3O4S/c20-19(21,22)26-14-8-4-7-13(9-14)16-10-15(23)17(18(24)25-16)27-11-12-5-2-1-3-6-12/h1-10,23H,11H2
InChIKeyVCJPOKHDQYUPRC-UHFFFAOYSA-N
MW394.37 g/mol
LogP5.20
Rot. Bonds5

About 3-benzylsulfanyl-4-hydroxy-6-[3-(trifluoromethoxy)phenyl]pyran-2-one

3-benzylsulfanyl-4-hydroxy-6-[3-(trifluoromethoxy)phenyl]pyran-2-one (PubChem CID 54681381) has the molecular formula C19H13F3O4S and a molecular weight of 394.37 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-hydroxy-6-[3-(trifluoromethoxy)phenyl]pyran-2-one.

Molecular Properties

Compound Name3-benzylsulfanyl-4-hydroxy-6-[3-(trifluoromethoxy)phenyl]pyran-2-one
PubChem CID54681381
Molecular FormulaC19H13F3O4S
Molecular Weight394.37 g/mol
Exact Mass394.05
IUPAC Name3-benzylsulfanyl-4-hydroxy-6-[3-(trifluoromethoxy)phenyl]pyran-2-one
SMILESO=c1oc(-c2cccc(OC(F)(F)F)c2)cc(O)c1SCc1ccccc1
InChIInChI=1S/C19H13F3O4S/c20-19(21,22)26-14-8-4-7-13(9-14)16-10-15(23)17(18(24)25-16)27-11-12-5-2-1-3-6-12/h1-10,23H,11H2
InChIKeyVCJPOKHDQYUPRC-UHFFFAOYSA-N
XLogP5.20
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.37
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-hydroxy-6-[3-(trifluoromethoxy)phenyl]pyran-2-one?
The IUPAC name of 3-benzylsulfanyl-4-hydroxy-6-[3-(trifluoromethoxy)phenyl]pyran-2-one (CID 54681381) is 3-benzylsulfanyl-4-hydroxy-6-[3-(trifluoromethoxy)phenyl]pyran-2-one.
What is the SMILES notation for 3-benzylsulfanyl-4-hydroxy-6-[3-(trifluoromethoxy)phenyl]pyran-2-one?
The canonical SMILES for 3-benzylsulfanyl-4-hydroxy-6-[3-(trifluoromethoxy)phenyl]pyran-2-one is O=c1oc(-c2cccc(OC(F)(F)F)c2)cc(O)c1SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-4-hydroxy-6-[3-(trifluoromethoxy)phenyl]pyran-2-one?
The InChIKey is VCJPOKHDQYUPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3O4S/c20-19(21,22)26-14-8-4-7-13(9-14)16-10-15(23)17(18(24)25-16)27-11-12-5-2-1-3-6-12/h1-10,23H,11H2.
What are the key properties of 3-benzylsulfanyl-4-hydroxy-6-[3-(trifluoromethoxy)phenyl]pyran-2-one?
3-benzylsulfanyl-4-hydroxy-6-[3-(trifluoromethoxy)phenyl]pyran-2-one has a molecular weight of 394.37 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-hydroxy-6-[3-(trifluoromethoxy)phenyl]pyran-2-one is sourced from PubChem (CID 54681381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).