1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;ethane

C21H21F3O3S — CID 144689603

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;ethane
SMILESCC.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)OCCS2
InChIInChI=1S/C19H15F3O3S.C2H6/c20-19(21,22)14-4-2-1-3-13(14)16(24)7-6-15(23)12-5-8-18-17(11-12)25-9-10-26-18;1-2/h1-5,8,11H,6-7,9-10H2;1-2H3
InChIKeyFSHSADBGZMBPHN-UHFFFAOYSA-N
MW410.46 g/mol
LogP6.06
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;ethane

1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;ethane (PubChem CID 144689603) has the molecular formula C21H21F3O3S and a molecular weight of 410.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;ethane.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;ethane
PubChem CID144689603
Molecular FormulaC21H21F3O3S
Molecular Weight410.46 g/mol
Exact Mass410.12
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;ethane
SMILESCC.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)OCCS2
InChIInChI=1S/C19H15F3O3S.C2H6/c20-19(21,22)14-4-2-1-3-13(14)16(24)7-6-15(23)12-5-8-18-17(11-12)25-9-10-26-18;1-2/h1-5,8,11H,6-7,9-10H2;1-2H3
InChIKeyFSHSADBGZMBPHN-UHFFFAOYSA-N
XLogP6.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;ethane with MolForge

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Related Compounds

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
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione
CID 78324154
1-{4-[(Difluoromethyl)sulfanyl]-3-methoxyphenyl}ethan-1-one
CID 47002466
2-Oxo-2-phenoxathiin-3-yl-acetaldehyde
CID 5272184
2-(7-Oxaldehydoylphenoxathiin-3-yl)-2-oxo-acetaldehyde
CID 5272185
5-Methoxy-2-(p-tolylsulfanyl)naphthalene-1,4-dione
CID 6481298
8-Methoxy-2-(p-tolylsulfanyl)naphthalene-1,4-dione
CID 6481305
3-Acetylphenoxathiin
CID 618023
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78320375
2-[3-(Trifluoromethoxy)phenyl]-2,3-dihydrothiochromen-4-one
CID 134961857

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;ethane?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;ethane (CID 144689603) is 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;ethane.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;ethane?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;ethane is CC.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)OCCS2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;ethane?
The InChIKey is FSHSADBGZMBPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O3S.C2H6/c20-19(21,22)14-4-2-1-3-13(14)16(24)7-6-15(23)12-5-8-18-17(11-12)25-9-10-26-18;1-2/h1-5,8,11H,6-7,9-10H2;1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;ethane?
1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;ethane has a molecular weight of 410.46 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;ethane is sourced from PubChem (CID 144689603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).