3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-ol

C17H15F3O3S — CID 59898297

IUPAC3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-ol
SMILESCOc1ccc(C2SCc3cc(OC(F)(F)F)ccc3C2O)cc1
InChIInChI=1S/C17H15F3O3S/c1-22-12-4-2-10(3-5-12)16-15(21)14-7-6-13(23-17(18,19)20)8-11(14)9-24-16/h2-8,15-16,21H,9H2,1H3
InChIKeyDWWGCSLKRHHEHA-UHFFFAOYSA-N
MW356.37 g/mol
LogP4.62
Rot. Bonds3

About 3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-ol

3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-ol (PubChem CID 59898297) has the molecular formula C17H15F3O3S and a molecular weight of 356.37 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-ol.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-ol
PubChem CID59898297
Molecular FormulaC17H15F3O3S
Molecular Weight356.37 g/mol
Exact Mass356.07
IUPAC Name3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-ol
SMILESCOc1ccc(C2SCc3cc(OC(F)(F)F)ccc3C2O)cc1
InChIInChI=1S/C17H15F3O3S/c1-22-12-4-2-10(3-5-12)16-15(21)14-7-6-13(23-17(18,19)20)8-11(14)9-24-16/h2-8,15-16,21H,9H2,1H3
InChIKeyDWWGCSLKRHHEHA-UHFFFAOYSA-N
XLogP4.62
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377970
(2R,3S)-2-(4-methoxyphenyl)-3-(trifluoromethyl)thiolane
CID 135044364
3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356650
4-(trifluoromethoxy)-6,6a-dihydro-1aH-indeno[1,2-b]oxirene
CID 142618085
2-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 57094378
(1S,3R,5R,6R,7S)-8-benzyl-6-(4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 10600868
2-bromo-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 13275748
(1S,2R)-2-(4-chlorophenyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 125482572
2-methyl-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 58840067
1,2-dimethoxy-4-(trifluoromethoxy)benzene
CID 58342037
methoxy-[3-(trifluoromethoxy)phenyl]borinic acid
CID 147615365
2-methyl-3-[3-(trifluoromethoxy)phenyl]cyclobutan-1-ol
CID 81416661

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-ol?
The IUPAC name of 3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-ol (CID 59898297) is 3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-ol.
What is the SMILES notation for 3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-ol?
The canonical SMILES for 3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-ol is COc1ccc(C2SCc3cc(OC(F)(F)F)ccc3C2O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-ol?
The InChIKey is DWWGCSLKRHHEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O3S/c1-22-12-4-2-10(3-5-12)16-15(21)14-7-6-13(23-17(18,19)20)8-11(14)9-24-16/h2-8,15-16,21H,9H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-ol?
3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-ol has a molecular weight of 356.37 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-ol is sourced from PubChem (CID 59898297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).