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

C167H142F12O29S9 — CID 158426041

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

1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 158426041) has the molecular formula C167H142F12O29S9 and a molecular weight of 3129.52 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
• PubChem CID: 158426041
• Molecular Formula: C167H142F12O29S9
• Molecular Weight: 3129.52 g/mol
• Exact Mass: 3126.69
• IUPAC Name: 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
• SMILES: COc1cccc(C(=O)CCC(=O)c2ccc3c(c2)OCCS3)c1.COc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OCCS2.O=C(CCC(=O)c1ccc2c(c1)OCCS2)c1ccc(C(F)(F)F)cc1.O=C(CCC(=O)c1ccc2c(c1)OCCS2)c1ccc(F)cc1.O=C(CCC(=O)c1ccc2c(c1)OCCS2)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2c(c1)OCCS2)c1cccc(F)c1.O=C(CCC(=O)c1ccc2c(c1)SCCO2)c1ccccc1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)OCCS2.O=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)OCCS2
• InChI: InChI=1S/3C19H15F3O3S.2C19H18O4S.3C18H15FO3S.C18H16O3S/c20-19(21,22)14-4-1-12(2-5-14)15(23)6-7-16(24)13-3-8-18-17(11-13)25-9-10-26-18;20-19(21,22)14-3-1-2-12(10-14)15(23)5-6-16(24)13-4-7-18-17(11-13)25-8-9-26-18;20-19(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;1-22-15-4-2-3-13(11-15)16(20)6-7-17(21)14-5-8-19-18(12-14)23-9-10-24-19;1-22-17-5-3-2-4-14(17)16(21)8-7-15(20)13-6-9-19-18(12-13)23-10-11-24-19;19-14-4-1-12(2-5-14)15(20)6-7-16(21)13-3-8-18-17(11-13)22-9-10-23-18;19-14-3-1-2-12(10-14)15(20)5-6-16(21)13-4-7-18-17(11-13)22-8-9-23-18;19-14-4-2-1-3-13(14)16(21)7-6-15(20)12-5-8-18-17(11-12)22-9-10-23-18;19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h1-5,8,11H,6-7,9-10H2;1-4,7,10-11H,5-6,8-9H2;1-5,8,11H,6-7,9-10H2;2-5,8,11-12H,6-7,9-10H2,1H3;2-6,9,12H,7-8,10-11H2,1H3;1-5,8,11H,6-7,9-10H2;1-4,7,10-11H,5-6,8-9H2;1-5,8,11H,6-7,9-10H2;1-6,9,12H,7-8,10-11H2
• InChIKey: HBBFXMFEFDBEKH-UHFFFAOYSA-N
• XLogP: 39.64
• TPSA: 408.79 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 47
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3129.52
LogP ≤ 5	39.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

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

The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione (CID 158426041) is 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione.

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

The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione is COc1cccc(C(=O)CCC(=O)c2ccc3c(c2)OCCS3)c1.COc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OCCS2.O=C(CCC(=O)c1ccc2c(c1)OCCS2)c1ccc(C(F)(F)F)cc1.O=C(CCC(=O)c1ccc2c(c1)OCCS2)c1ccc(F)cc1.O=C(CCC(=O)c1ccc2c(c1)OCCS2)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2c(c1)OCCS2)c1cccc(F)c1.O=C(CCC(=O)c1ccc2c(c1)SCCO2)c1ccccc1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)OCCS2.O=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)OCCS2.

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

The InChIKey is HBBFXMFEFDBEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H15F3O3S.2C19H18O4S.3C18H15FO3S.C18H16O3S/c20-19(21,22)14-4-1-12(2-5-14)15(23)6-7-16(24)13-3-8-18-17(11-13)25-9-10-26-18;20-19(21,22)14-3-1-2-12(10-14)15(23)5-6-16(24)13-4-7-18-17(11-13)25-8-9-26-18;20-19(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;1-22-15-4-2-3-13(11-15)16(20)6-7-17(21)14-5-8-19-18(12-14)23-9-10-24-19;1-22-17-5-3-2-4-14(17)16(21)8-7-15(20)13-6-9-19-18(12-13)23-10-11-24-19;19-14-4-1-12(2-5-14)15(20)6-7-16(21)13-3-8-18-17(11-13)22-9-10-23-18;19-14-3-1-2-12(10-14)15(20)5-6-16(21)13-4-7-18-17(11-13)22-8-9-23-18;19-14-4-2-1-3-13(14)16(21)7-6-15(20)12-5-8-18-17(11-12)22-9-10-23-18;19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h1-5,8,11H,6-7,9-10H2;1-4,7,10-11H,5-6,8-9H2;1-5,8,11H,6-7,9-10H2;2-5,8,11-12H,6-7,9-10H2,1H3;2-6,9,12H,7-8,10-11H2,1H3;1-5,8,11H,6-7,9-10H2;1-4,7,10-11H,5-6,8-9H2;1-5,8,11H,6-7,9-10H2;1-6,9,12H,7-8,10-11H2.

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

1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 3129.52 g/mol, XLogP of 39.64, 47 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(4-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(3-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 158426041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).