7-[[2,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methoxy]-2,3-dihydrothiochromen-4-one

C18H14F6O2S — CID 163478404

IUPAC7-[[2,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methoxy]-2,3-dihydrothiochromen-4-one
SMILESO=C1CCSc2cc(OCC3=C(C(F)(F)F)CC(C(F)(F)F)C=C3)ccc21
InChIInChI=1S/C18H14F6O2S/c19-17(20,21)11-2-1-10(14(7-11)18(22,23)24)9-26-12-3-4-13-15(25)5-6-27-16(13)8-12/h1-4,8,11H,5-7,9H2
InChIKeyCCLFOXNLPUOTBF-UHFFFAOYSA-N
MW408.36 g/mol
LogP5.74
Rot. Bonds3

About 7-[[2,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methoxy]-2,3-dihydrothiochromen-4-one

7-[[2,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methoxy]-2,3-dihydrothiochromen-4-one (PubChem CID 163478404) has the molecular formula C18H14F6O2S and a molecular weight of 408.36 g/mol. Its IUPAC name is 7-[[2,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methoxy]-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name7-[[2,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methoxy]-2,3-dihydrothiochromen-4-one
PubChem CID163478404
Molecular FormulaC18H14F6O2S
Molecular Weight408.36 g/mol
Exact Mass408.06
IUPAC Name7-[[2,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methoxy]-2,3-dihydrothiochromen-4-one
SMILESO=C1CCSc2cc(OCC3=C(C(F)(F)F)CC(C(F)(F)F)C=C3)ccc21
InChIInChI=1S/C18H14F6O2S/c19-17(20,21)11-2-1-10(14(7-11)18(22,23)24)9-26-12-3-4-13-15(25)5-6-27-16(13)8-12/h1-4,8,11H,5-7,9H2
InChIKeyCCLFOXNLPUOTBF-UHFFFAOYSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.36
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-[[2,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methoxy]-2,3-dihydrothiochromen-4-one with MolForge

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Related Compounds

(Z)-3-(4-methoxybenzylidene)thiochroman-4-one
CID 6364803
4H-1-Benzothiopyran-4-one, 7-methoxy-2-phenyl-
CID 100774
7-Methoxythiochroman-4-one
CID 849527
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((2-methoxyphenyl)methylene)-, (Z)-
CID 6449196
7-methoxy-2-methyl-2,3-dihydro-4H-thiochromen-4-one
CID 3423606
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78320374
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione
CID 78323856
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 78323858
(3Z)-6-fluoro-3-[(4-methoxyphenyl)methylidene]thiochromen-4-one
CID 5703551
7-Acetoxy-2-phenylthiochromen-4-one
CID 464334
6-Fluoro-3-[(4-methoxyphenyl)methylidene]thiochromen-4-one
CID 2741209
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione
CID 78324154

Frequently Asked Questions

What is the IUPAC name of 7-[[2,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methoxy]-2,3-dihydrothiochromen-4-one?
The IUPAC name of 7-[[2,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methoxy]-2,3-dihydrothiochromen-4-one (CID 163478404) is 7-[[2,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methoxy]-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 7-[[2,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methoxy]-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 7-[[2,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methoxy]-2,3-dihydrothiochromen-4-one is O=C1CCSc2cc(OCC3=C(C(F)(F)F)CC(C(F)(F)F)C=C3)ccc21.
What is the InChIKey of 7-[[2,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methoxy]-2,3-dihydrothiochromen-4-one?
The InChIKey is CCLFOXNLPUOTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6O2S/c19-17(20,21)11-2-1-10(14(7-11)18(22,23)24)9-26-12-3-4-13-15(25)5-6-27-16(13)8-12/h1-4,8,11H,5-7,9H2.
What are the key properties of 7-[[2,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methoxy]-2,3-dihydrothiochromen-4-one?
7-[[2,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methoxy]-2,3-dihydrothiochromen-4-one has a molecular weight of 408.36 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2,4-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methoxy]-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 163478404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).