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

C11H9F3OS — CID 138981277

IUPAC2-methyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one
SMILESCC1CC(=O)c2cc(C(F)(F)F)ccc2S1
InChIInChI=1S/C11H9F3OS/c1-6-4-9(15)8-5-7(11(12,13)14)2-3-10(8)16-6/h2-3,5-6H,4H2,1H3
InChIKeyISGSOZOSJMXNGY-UHFFFAOYSA-N
MW246.25 g/mol
LogP3.77
Rot. Bonds

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

2-methyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one (PubChem CID 138981277) has the molecular formula C11H9F3OS and a molecular weight of 246.25 g/mol. Its IUPAC name is 2-methyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name2-methyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one
PubChem CID138981277
Molecular FormulaC11H9F3OS
Molecular Weight246.25 g/mol
Exact Mass246.03
IUPAC Name2-methyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one
SMILESCC1CC(=O)c2cc(C(F)(F)F)ccc2S1
InChIInChI=1S/C11H9F3OS/c1-6-4-9(15)8-5-7(11(12,13)14)2-3-10(8)16-6/h2-3,5-6H,4H2,1H3
InChIKeyISGSOZOSJMXNGY-UHFFFAOYSA-N
XLogP3.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 53.77
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
1-(4-(Methylthio)phenyl)ethan-1-one
CID 74501
Thiochroman-4-one
CID 19048
4H-1-Benzothiopyran-4-one
CID 95225
4-Isopropylthioxanthone
CID 158403
2-Methyl-4H-1-benzothiopyran-4-one
CID 330346
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one?
The IUPAC name of 2-methyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one (CID 138981277) is 2-methyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 2-methyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 2-methyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one is CC1CC(=O)c2cc(C(F)(F)F)ccc2S1.
What is the InChIKey of 2-methyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one?
The InChIKey is ISGSOZOSJMXNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3OS/c1-6-4-9(15)8-5-7(11(12,13)14)2-3-10(8)16-6/h2-3,5-6H,4H2,1H3.
What are the key properties of 2-methyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one?
2-methyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one has a molecular weight of 246.25 g/mol, XLogP of 3.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 138981277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).