1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;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-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

C113H100F6O20S6 — CID 157320206

About 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;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-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-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;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-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 (PubChem CID 157320206) has the molecular formula C113H100F6O20S6 and a molecular weight of 2084.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;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-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.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;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-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
• PubChem CID: 157320206
• Molecular Formula: C113H100F6O20S6
• Molecular Weight: 2084.41 g/mol
• Exact Mass: 2082.50
• IUPAC Name: 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;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-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
• SMILES: COc1cccc(C(=O)CCC(=O)c2ccc3c(c2)SCCO3)c1.COc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)SCCO2.Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)SCCO3)cc1.O=C(CCC(=O)c1ccc2c(c1)OCCS2)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2c(c1)SCCO2)c1ccccc1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)OCCS2
• InChI: InChI=1S/2C19H15F3O3S.2C19H18O4S.C19H18O3S.C18H16O3S/c20-19(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)14-5-8-18-19(12-14)24-10-9-23-18;1-22-17-5-3-2-4-14(17)16(21)8-7-15(20)13-6-9-18-19(12-13)24-11-10-23-18;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;19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h1-4,7,10-11H,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;2-6,9,12H,7-8,10-11H2,1H3;1-6,9,12H,7-8,10-11H2
• InChIKey: BEBNVALSRNQJOD-UHFFFAOYSA-N
• XLogP: 26.46
• TPSA: 278.68 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2084.41
LogP ≤ 5	26.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;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-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?

The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;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-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 (CID 157320206) is 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;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-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.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;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-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?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;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-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 is COc1cccc(C(=O)CCC(=O)c2ccc3c(c2)SCCO3)c1.COc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)SCCO2.Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)SCCO3)cc1.O=C(CCC(=O)c1ccc2c(c1)OCCS2)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2c(c1)SCCO2)c1ccccc1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)OCCS2.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;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-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?

The InChIKey is BEBNVALSRNQJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H15F3O3S.2C19H18O4S.C19H18O3S.C18H16O3S/c20-19(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)14-5-8-18-19(12-14)24-10-9-23-18;1-22-17-5-3-2-4-14(17)16(21)8-7-15(20)13-6-9-18-19(12-13)24-11-10-23-18;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;19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h1-4,7,10-11H,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;2-6,9,12H,7-8,10-11H2,1H3;1-6,9,12H,7-8,10-11H2.

What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;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-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-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;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-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 has a molecular weight of 2084.41 g/mol, XLogP of 26.46, 32 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(3-methoxyphenyl)butane-1,4-dione;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-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 is sourced from PubChem (CID 157320206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).