1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

C19H15F3O2S2 — CID 78323532

IUPAC1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)SCCS2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3O2S2/c20-19(21,22)14-3-1-2-12(10-14)15(23)5-6-16(24)13-4-7-17-18(11-13)26-9-8-25-17/h1-4,7,10-11H,5-6,8-9H2
InChIKeyIALCJUBRIPDZFZ-UHFFFAOYSA-N
MW396.46 g/mol
LogP5.75
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 78323532) has the molecular formula C19H15F3O2S2 and a molecular weight of 396.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
PubChem CID78323532
Molecular FormulaC19H15F3O2S2
Molecular Weight396.46 g/mol
Exact Mass396.05
IUPAC Name1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)SCCS2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3O2S2/c20-19(21,22)14-3-1-2-12(10-14)15(23)5-6-16(24)13-4-7-17-18(11-13)26-9-8-25-17/h1-4,7,10-11H,5-6,8-9H2
InChIKeyIALCJUBRIPDZFZ-UHFFFAOYSA-N
XLogP5.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.46
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 11000484
2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone
CID 22137990
1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78323206
2-(azetidin-3-yl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 116582339
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)propan-1-one
CID 24726630
3-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 24725641
3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 24725694
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946
1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
CID 22947144
4-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-hydroxy-1-phenylbutan-1-one
CID 148896954
tris(1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 159706390

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (CID 78323532) is 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is O=C(CCC(=O)c1ccc2c(c1)SCCS2)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The InChIKey is IALCJUBRIPDZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O2S2/c20-19(21,22)14-3-1-2-12(10-14)15(23)5-6-16(24)13-4-7-17-18(11-13)26-9-8-25-17/h1-4,7,10-11H,5-6,8-9H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 396.46 g/mol, XLogP of 5.75, 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-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 78323532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).