7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one

C18H12F6O2S — CID 86657645

IUPAC7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one
SMILESO=C1CCSc2cc(OCc3ccc(C(F)(F)F)cc3C(F)(F)F)ccc21
InChIInChI=1S/C18H12F6O2S/c19-17(20,21)11-2-1-10(14(7-11)18(22,23)24)9-26-12-3-4-13-15(25)5-6-27-16(13)8-12/h1-4,7-8H,5-6,9H2
InChIKeyFHFWJLUKSUCDCL-UHFFFAOYSA-N
MW406.35 g/mol
LogP5.98
Rot. Bonds3

About 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one

7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one (PubChem CID 86657645) has the molecular formula C18H12F6O2S and a molecular weight of 406.35 g/mol. Its IUPAC name is 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one
PubChem CID86657645
Molecular FormulaC18H12F6O2S
Molecular Weight406.35 g/mol
Exact Mass406.05
IUPAC Name7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one
SMILESO=C1CCSc2cc(OCc3ccc(C(F)(F)F)cc3C(F)(F)F)ccc21
InChIInChI=1S/C18H12F6O2S/c19-17(20,21)11-2-1-10(14(7-11)18(22,23)24)9-26-12-3-4-13-15(25)5-6-27-16(13)8-12/h1-4,7-8H,5-6,9H2
InChIKeyFHFWJLUKSUCDCL-UHFFFAOYSA-N
XLogP5.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.35
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one?
The IUPAC name of 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one (CID 86657645) is 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one is O=C1CCSc2cc(OCc3ccc(C(F)(F)F)cc3C(F)(F)F)ccc21.
What is the InChIKey of 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one?
The InChIKey is FHFWJLUKSUCDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6O2S/c19-17(20,21)11-2-1-10(14(7-11)18(22,23)24)9-26-12-3-4-13-15(25)5-6-27-16(13)8-12/h1-4,7-8H,5-6,9H2.
What are the key properties of 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one?
7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one has a molecular weight of 406.35 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 86657645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).