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

C18H15F3O2S — CID 58438790

IUPAC7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one
SMILESCc1ccc(COc2ccc3c(c2)SCCC3=O)c(C(F)(F)F)c1
InChIInChI=1S/C18H15F3O2S/c1-11-2-3-12(15(8-11)18(19,20)21)10-23-13-4-5-14-16(22)6-7-24-17(14)9-13/h2-5,8-9H,6-7,10H2,1H3
InChIKeyFKLYUWDBAZVPOV-UHFFFAOYSA-N
MW352.38 g/mol
LogP5.27
Rot. Bonds3

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

7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one (PubChem CID 58438790) has the molecular formula C18H15F3O2S and a molecular weight of 352.38 g/mol. Its IUPAC name is 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one
PubChem CID58438790
Molecular FormulaC18H15F3O2S
Molecular Weight352.38 g/mol
Exact Mass352.07
IUPAC Name7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one
SMILESCc1ccc(COc2ccc3c(c2)SCCC3=O)c(C(F)(F)F)c1
InChIInChI=1S/C18H15F3O2S/c1-11-2-3-12(15(8-11)18(19,20)21)10-23-13-4-5-14-16(22)6-7-24-17(14)9-13/h2-5,8-9H,6-7,10H2,1H3
InChIKeyFKLYUWDBAZVPOV-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.38
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one?
The IUPAC name of 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one (CID 58438790) is 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one is Cc1ccc(COc2ccc3c(c2)SCCC3=O)c(C(F)(F)F)c1.
What is the InChIKey of 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one?
The InChIKey is FKLYUWDBAZVPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O2S/c1-11-2-3-12(15(8-11)18(19,20)21)10-23-13-4-5-14-16(22)6-7-24-17(14)9-13/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one?
7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one has a molecular weight of 352.38 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 58438790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).