2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiochromen-4-one

C16H11F3O2S — CID 134961857

IUPAC2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiochromen-4-one
SMILESO=C1CC(c2cccc(OC(F)(F)F)c2)Sc2ccccc21
InChIInChI=1S/C16H11F3O2S/c17-16(18,19)21-11-5-3-4-10(8-11)15-9-13(20)12-6-1-2-7-14(12)22-15/h1-8,15H,9H2
InChIKeyOGMXLXXGXNMEHP-UHFFFAOYSA-N
MW324.32 g/mol
LogP5.01
Rot. Bonds2

About 2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiochromen-4-one

2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiochromen-4-one (PubChem CID 134961857) has the molecular formula C16H11F3O2S and a molecular weight of 324.32 g/mol. Its IUPAC name is 2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiochromen-4-one
PubChem CID134961857
Molecular FormulaC16H11F3O2S
Molecular Weight324.32 g/mol
Exact Mass324.04
IUPAC Name2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiochromen-4-one
SMILESO=C1CC(c2cccc(OC(F)(F)F)c2)Sc2ccccc21
InChIInChI=1S/C16H11F3O2S/c17-16(18,19)21-11-5-3-4-10(8-11)15-9-13(20)12-6-1-2-7-14(12)22-15/h1-8,15H,9H2
InChIKeyOGMXLXXGXNMEHP-UHFFFAOYSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.32
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-Methoxy-3-phenyl-1H-isothiochromen-4(3H)-one
CID 308180
2-(4-methoxyphenyl)-4H-thiochromen-4-one
CID 2324877
2-Methoxythioxanthone
CID 617984
(Z)-3-(4-methoxybenzylidene)thiochroman-4-one
CID 6364803
7-Methoxythiochroman-4-one
CID 849527
1-(3-Methoxyphenyl)-3-[4-(methylthio)phenyl]-2-propen-1-one
CID 5346051
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((2-methoxyphenyl)methylene)-, (Z)-
CID 6449196
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((3,4-dimethoxyphenyl)methylene)-, (Z)-
CID 6449197
4H-1-Benzothiopyran-4-one, 2,3-dihydro-6-methoxy-3-((4-methoxyphenyl)methylene)-, (Z)-
CID 6449201
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((4-methoxyphenyl)methylene)-, 1,1-dioxide, (Z)-
CID 6449208
4H-1-Benzothiopyran-4-one, 6-methoxy-2-phenyl-
CID 100772
2,3-Dihydro-6-methoxy-4H-1-benzothiopyran-4-one
CID 10559726

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiochromen-4-one?
The IUPAC name of 2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiochromen-4-one (CID 134961857) is 2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiochromen-4-one is O=C1CC(c2cccc(OC(F)(F)F)c2)Sc2ccccc21.
What is the InChIKey of 2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiochromen-4-one?
The InChIKey is OGMXLXXGXNMEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O2S/c17-16(18,19)21-11-5-3-4-10(8-11)15-9-13(20)12-6-1-2-7-14(12)22-15/h1-8,15H,9H2.
What are the key properties of 2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiochromen-4-one?
2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiochromen-4-one has a molecular weight of 324.32 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 134961857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).