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

C93H81F5O15S5 — CID 160683280

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

1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 160683280) has the molecular formula C93H81F5O15S5 and a molecular weight of 1693.98 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
• PubChem CID: 160683280
• Molecular Formula: C93H81F5O15S5
• Molecular Weight: 1693.98 g/mol
• Exact Mass: 1692.41
• IUPAC Name: 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
• SMILES: Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)SCCO3)cc1.Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)SCCO3)cc1.O=C(CCC(=O)c1ccc2c(c1)SCCO2)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2c(c1)SCCO2)c1cccc(F)c1.O=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)SCCO2
• InChI: InChI=1S/C19H15F3O3S.2C19H18O3S.2C18H15FO3S/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;2*1-13-2-4-14(5-3-13)16(20)7-8-17(21)15-6-9-18-19(12-15)23-11-10-22-18;19-14-3-1-2-12(10-14)15(20)5-6-16(21)13-4-7-17-18(11-13)23-9-8-22-17;19-14-4-2-1-3-13(14)16(21)7-6-15(20)12-5-8-17-18(11-12)23-10-9-22-17/h1-4,7,10-11H,5-6,8-9H2;2*2-6,9,12H,7-8,10-11H2,1H3;1-4,7,10-11H,5-6,8-9H2;1-5,8,11H,6-7,9-10H2
• InChIKey: ROKWCNQKTGRCNO-UHFFFAOYSA-N
• XLogP: 22.00
• TPSA: 216.85 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1693.98
LogP ≤ 5	22.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (CID 160683280) is 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

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

The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)SCCO3)cc1.Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)SCCO3)cc1.O=C(CCC(=O)c1ccc2c(c1)SCCO2)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2c(c1)SCCO2)c1cccc(F)c1.O=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)SCCO2.

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

The InChIKey is ROKWCNQKTGRCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O3S.2C19H18O3S.2C18H15FO3S/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;2*1-13-2-4-14(5-3-13)16(20)7-8-17(21)15-6-9-18-19(12-15)23-11-10-22-18;19-14-3-1-2-12(10-14)15(20)5-6-16(21)13-4-7-17-18(11-13)23-9-8-22-17;19-14-4-2-1-3-13(14)16(21)7-6-15(20)12-5-8-17-18(11-12)23-10-9-22-17/h1-4,7,10-11H,5-6,8-9H2;2*2-6,9,12H,7-8,10-11H2,1H3;1-4,7,10-11H,5-6,8-9H2;1-5,8,11H,6-7,9-10H2.

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

1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 1693.98 g/mol, XLogP of 22.00, 25 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione;bis(1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 160683280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).