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

C163H139F10N3O24S13 — CID 162261485

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

1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-4-ylbutane-1,4-dione (PubChem CID 162261485) has the molecular formula C163H139F10N3O24S13 and a molecular weight of 3130.75 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-4-ylbutane-1,4-dione.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-4-ylbutane-1,4-dione
• PubChem CID: 162261485
• Molecular Formula: C163H139F10N3O24S13
• Molecular Weight: 3130.75 g/mol
• Exact Mass: 3127.60
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-4-ylbutane-1,4-dione
• SMILES: COc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OCCS3)cc1.O=C(CCC(=O)c1ccc2c(c1)OCCS2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)OCCS2)c1cccnc1.O=C(CCC(=O)c1ccc2c(c1)OCCS2)c1ccncc1.O=C(CCC(=O)c1ccc2c(c1)SCCS2)c1ccc(C(F)(F)F)cc1.O=C(CCC(=O)c1ccc2c(c1)SCCS2)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)SCCS2.O=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)SCCS2.O=C(CCC(=O)c1ccccn1)c1ccc2c(c1)OCCS2
• InChI: InChI=1S/3C19H15F3O2S2.C19H18O4S.C18H15FO2S2.C18H16O3S.3C17H15NO3S/c20-19(21,22)14-4-1-12(2-5-14)15(23)6-7-16(24)13-3-8-17-18(11-13)26-10-9-25-17;20-19(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;20-19(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;1-22-15-5-2-13(3-6-15)16(20)7-8-17(21)14-4-9-19-18(12-14)23-10-11-24-19;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;19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-18-17(12-14)21-10-11-22-18;19-14(12-5-7-18-8-6-12)2-3-15(20)13-1-4-17-16(11-13)21-9-10-22-17;19-14(4-5-15(20)13-2-1-7-18-11-13)12-3-6-17-16(10-12)21-8-9-22-17;19-14(5-6-15(20)13-3-1-2-8-18-13)12-4-7-17-16(11-12)21-9-10-22-17/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;2-6,9,12H,7-8,10-11H2,1H3;1-5,8,11H,6-7,9-10H2;1-6,9,12H,7-8,10-11H2;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: ZZHSMLAIVVDHPD-UHFFFAOYSA-N
• XLogP: 40.39
• TPSA: 401.31 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 46
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3130.75
LogP ≤ 5	40.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

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

The IUPAC name of 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-4-ylbutane-1,4-dione (CID 162261485) is 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-4-ylbutane-1,4-dione.

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

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-4-ylbutane-1,4-dione is COc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OCCS3)cc1.O=C(CCC(=O)c1ccc2c(c1)OCCS2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)OCCS2)c1cccnc1.O=C(CCC(=O)c1ccc2c(c1)OCCS2)c1ccncc1.O=C(CCC(=O)c1ccc2c(c1)SCCS2)c1ccc(C(F)(F)F)cc1.O=C(CCC(=O)c1ccc2c(c1)SCCS2)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)SCCS2.O=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)SCCS2.O=C(CCC(=O)c1ccccn1)c1ccc2c(c1)OCCS2.

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

The InChIKey is ZZHSMLAIVVDHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H15F3O2S2.C19H18O4S.C18H15FO2S2.C18H16O3S.3C17H15NO3S/c20-19(21,22)14-4-1-12(2-5-14)15(23)6-7-16(24)13-3-8-17-18(11-13)26-10-9-25-17;20-19(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;20-19(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;1-22-15-5-2-13(3-6-15)16(20)7-8-17(21)14-4-9-19-18(12-14)23-10-11-24-19;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;19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-18-17(12-14)21-10-11-22-18;19-14(12-5-7-18-8-6-12)2-3-15(20)13-1-4-17-16(11-13)21-9-10-22-17;19-14(4-5-15(20)13-2-1-7-18-11-13)12-3-6-17-16(10-12)21-8-9-22-17;19-14(5-6-15(20)13-3-1-2-8-18-13)12-4-7-17-16(11-12)21-9-10-22-17/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;2-6,9,12H,7-8,10-11H2,1H3;1-5,8,11H,6-7,9-10H2;1-6,9,12H,7-8,10-11H2;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-benzodithiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-4-ylbutane-1,4-dione?

1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-4-ylbutane-1,4-dione has a molecular weight of 3130.75 g/mol, XLogP of 40.39, 46 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(4-methoxyphenyl)butane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-phenylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-pyridin-4-ylbutane-1,4-dione is sourced from PubChem (CID 162261485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).