2-phenyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one

C16H11F3OS — CID 134956044

IUPAC2-phenyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one
SMILESO=C1CC(c2ccccc2)Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H11F3OS/c17-16(18,19)11-6-7-14-12(8-11)13(20)9-15(21-14)10-4-2-1-3-5-10/h1-8,15H,9H2
InChIKeyQFJKVHOZVXIMDR-UHFFFAOYSA-N
MW308.32 g/mol
LogP5.13
Rot. Bonds1

About 2-phenyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one

2-phenyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one (PubChem CID 134956044) has the molecular formula C16H11F3OS and a molecular weight of 308.32 g/mol. Its IUPAC name is 2-phenyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name2-phenyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one
PubChem CID134956044
Molecular FormulaC16H11F3OS
Molecular Weight308.32 g/mol
Exact Mass308.05
IUPAC Name2-phenyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one
SMILESO=C1CC(c2ccccc2)Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H11F3OS/c17-16(18,19)11-6-7-14-12(8-11)13(20)9-15(21-14)10-4-2-1-3-5-10/h1-8,15H,9H2
InChIKeyQFJKVHOZVXIMDR-UHFFFAOYSA-N
XLogP5.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.32
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Isopropylthioxanthone
CID 79633
Thioxanthone
CID 10295
2,4-Diethylthioxanthone
CID 122825
2-Phenyl-4H-1-benzothiopyran-4-one
CID 69914
Thiochroman-4-one
CID 19048
4-Isopropylthioxanthone
CID 158403
2-Methylthioxanthone
CID 27479
2-(Trifluoromethyl)-9H-thioxanthen-9-one
CID 74324
2,3-dihydro-6-methyl-4H-1-benzothiopyran-4-one
CID 81380
6-Methyl-2-phenyl-2,3-dihydrothiochromen-4-one
CID 244695
8-tert-Butyl-4,4-dimethyl-6-(1-oxopentyl)-thiochromane
CID 10615540
9H-thioxanthen-9-one, 2-fluoro-
CID 640628

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one?
The IUPAC name of 2-phenyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one (CID 134956044) is 2-phenyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 2-phenyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 2-phenyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one is O=C1CC(c2ccccc2)Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-phenyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one?
The InChIKey is QFJKVHOZVXIMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3OS/c17-16(18,19)11-6-7-14-12(8-11)13(20)9-15(21-14)10-4-2-1-3-5-10/h1-8,15H,9H2.
What are the key properties of 2-phenyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one?
2-phenyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one has a molecular weight of 308.32 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 134956044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).