1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione)

C55H47F3O8S4 — CID 159924773

About 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione)

1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione) (PubChem CID 159924773) has the molecular formula C55H47F3O8S4 and a molecular weight of 1021.23 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione).

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione)
• PubChem CID: 159924773
• Molecular Formula: C55H47F3O8S4
• Molecular Weight: 1021.23 g/mol
• Exact Mass: 1020.21
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione)
• SMILES: O=C(CCC(=O)c1ccc2c(c1)OCCS2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)OCCS2)c1ccccc1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)SCCS2
• InChI: InChI=1S/C19H15F3O2S2.2C18H16O3S/c20-19(21,22)14-4-2-1-3-13(14)16(24)7-6-15(23)12-5-8-17-18(11-12)26-10-9-25-17;2*19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-18-17(12-14)21-10-11-22-18/h1-5,8,11H,6-7,9-10H2;2*1-6,9,12H,7-8,10-11H2
• InChIKey: NYWGNABRKLQLGZ-UHFFFAOYSA-N
• XLogP: 13.78
• TPSA: 120.88 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.23
LogP ≤ 5	13.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione)?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione) (CID 159924773) is 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione).

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione)?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione) is O=C(CCC(=O)c1ccc2c(c1)OCCS2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)OCCS2)c1ccccc1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)SCCS2.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione)?

The InChIKey is NYWGNABRKLQLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O2S2.2C18H16O3S/c20-19(21,22)14-4-2-1-3-13(14)16(24)7-6-15(23)12-5-8-17-18(11-12)26-10-9-25-17;2*19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-18-17(12-14)21-10-11-22-18/h1-5,8,11H,6-7,9-10H2;2*1-6,9,12H,7-8,10-11H2.

What are the key properties of 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione)?

1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione) has a molecular weight of 1021.23 g/mol, XLogP of 13.78, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione) is sourced from PubChem (CID 159924773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).