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

C162H144F3N3O30S9 — CID 157344730

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;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(4-fluorophenyl)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-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-4-ylbutane-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;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(4-fluorophenyl)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-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-4-ylbutane-1,4-dione (PubChem CID 157344730) has the molecular formula C162H144F3N3O30S9 and a molecular weight of 2958.52 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;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(4-fluorophenyl)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-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-4-ylbutane-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;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(4-fluorophenyl)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-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-4-ylbutane-1,4-dione
• PubChem CID: 157344730
• Molecular Formula: C162H144F3N3O30S9
• Molecular Weight: 2958.52 g/mol
• Exact Mass: 2955.73
• 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;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(4-fluorophenyl)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-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-4-ylbutane-1,4-dione
• SMILES: COc1ccc(C(=O)CCC(=O)c2ccc3c(c2)SCCO3)cc1.COc1cccc(C(=O)CCC(=O)c2ccc3c(c2)SCCO3)c1.COc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)SCCO2.O=C(CCC(=O)c1ccc2c(c1)SCCO2)c1ccc(F)cc1.O=C(CCC(=O)c1ccc2c(c1)SCCO2)c1cccc(F)c1.O=C(CCC(=O)c1ccc2c(c1)SCCO2)c1cccnc1.O=C(CCC(=O)c1ccc2c(c1)SCCO2)c1ccncc1.O=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)SCCO2.O=C(CCC(=O)c1ccccn1)c1ccc2c(c1)SCCO2
• InChI: InChI=1S/3C19H18O4S.3C18H15FO3S.3C17H15NO3S/c1-22-15-5-2-13(3-6-15)16(20)7-8-17(21)14-4-9-18-19(12-14)24-11-10-23-18;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;19-14-4-1-12(2-5-14)15(20)6-7-16(21)13-3-8-17-18(11-13)23-10-9-22-17;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;19-14(12-5-7-18-8-6-12)2-3-15(20)13-1-4-16-17(11-13)22-10-9-21-16;19-14(4-5-15(20)13-2-1-7-18-11-13)12-3-6-16-17(10-12)22-9-8-21-16;19-14(5-6-15(20)13-3-1-2-8-18-13)12-4-7-16-17(11-12)22-10-9-21-16/h2-6,9,12H,7-8,10-11H2,1H3;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;1,4-8,11H,2-3,9-10H2;1-3,6-7,10-11H,4-5,8-9H2;1-4,7-8,11H,5-6,9-10H2
• InChIKey: BGUXQXJEFPTSAV-UHFFFAOYSA-N
• XLogP: 34.78
• TPSA: 456.69 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 48
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2958.52
LogP ≤ 5	34.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

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;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(4-fluorophenyl)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-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-4-ylbutane-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;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(4-fluorophenyl)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-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-4-ylbutane-1,4-dione (CID 157344730) 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;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(4-fluorophenyl)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-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-4-ylbutane-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;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(4-fluorophenyl)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-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-4-ylbutane-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;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(4-fluorophenyl)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-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-4-ylbutane-1,4-dione is COc1ccc(C(=O)CCC(=O)c2ccc3c(c2)SCCO3)cc1.COc1cccc(C(=O)CCC(=O)c2ccc3c(c2)SCCO3)c1.COc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)SCCO2.O=C(CCC(=O)c1ccc2c(c1)SCCO2)c1ccc(F)cc1.O=C(CCC(=O)c1ccc2c(c1)SCCO2)c1cccc(F)c1.O=C(CCC(=O)c1ccc2c(c1)SCCO2)c1cccnc1.O=C(CCC(=O)c1ccc2c(c1)SCCO2)c1ccncc1.O=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)SCCO2.O=C(CCC(=O)c1ccccn1)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;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(4-fluorophenyl)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-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-4-ylbutane-1,4-dione?

The InChIKey is BGUXQXJEFPTSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H18O4S.3C18H15FO3S.3C17H15NO3S/c1-22-15-5-2-13(3-6-15)16(20)7-8-17(21)14-4-9-18-19(12-14)24-11-10-23-18;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;19-14-4-1-12(2-5-14)15(20)6-7-16(21)13-3-8-17-18(11-13)23-10-9-22-17;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;19-14(12-5-7-18-8-6-12)2-3-15(20)13-1-4-16-17(11-13)22-10-9-21-16;19-14(4-5-15(20)13-2-1-7-18-11-13)12-3-6-16-17(10-12)22-9-8-21-16;19-14(5-6-15(20)13-3-1-2-8-18-13)12-4-7-16-17(11-12)22-10-9-21-16/h2-6,9,12H,7-8,10-11H2,1H3;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;1,4-8,11H,2-3,9-10H2;1-3,6-7,10-11H,4-5,8-9H2;1-4,7-8,11H,5-6,9-10H2.

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;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(4-fluorophenyl)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-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-4-ylbutane-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;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(4-fluorophenyl)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-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-4-ylbutane-1,4-dione has a molecular weight of 2958.52 g/mol, XLogP of 34.78, 48 rotatable bonds, 0 hydrogen bond donors, and 42 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;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-(4-fluorophenyl)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-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-4-ylbutane-1,4-dione is sourced from PubChem (CID 157344730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).