1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-thiophen-2-ylbutane-1,4-dione

C156H113F28N7O27S10 — CID 158590661

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-thiophen-2-ylbutane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)c2ccc3c(c2)SC(F)(F)C(F)(F)O3)cc1.Cc1cccc(C(=O)CCC(=O)c2ccc3c(c2)SC(F)(F)C(F)(F)O3)c1.Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2.O=C(CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2)c1cccnc1.O=C(CCC(=O)c1ccc2c(c1)SCCO2)c1cccnc1.O=C(CCC(=O)c1ccccn1)c1ccc2c(c1)SC(F)(F)C(F)(F)O2.O=C(CCC(=O)c1cccnn1)c1ccc2c(c1)SCCO2.O=C(CCC(=O)c1cccs1)c1ccc2c(c1)SC(F)(F)C(F)(F)O2.O=C(CCC(=O)c1ncccn1)c1ccc2c(c1)SC(F)(F)C(F)(F)O2
InChIInChI=1S/3C19H14F4O3S.2C17H11F4NO3S.C17H15NO3S.C16H10F4N2O3S.C16H10F4O3S2.C16H14N2O3S/c1-11-2-4-12(5-3-11)14(24)7-8-15(25)13-6-9-16-17(10-13)27-19(22,23)18(20,21)26-16;1-11-3-2-4-12(9-11)14(24)6-7-15(25)13-5-8-16-17(10-13)27-19(22,23)18(20,21)26-16;1-11-4-2-3-5-13(11)15(25)8-7-14(24)12-6-9-16-17(10-12)27-19(22,23)18(20,21)26-16;18-16(19)17(20,21)26-15-8-10(3-6-14(15)25-16)12(23)4-5-13(24)11-2-1-7-22-9-11;18-16(19)17(20,21)26-15-9-10(4-7-14(15)25-16)12(23)5-6-13(24)11-3-1-2-8-22-11;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;17-15(18)16(19,20)26-13-8-9(2-5-12(13)25-15)10(23)3-4-11(24)14-21-6-1-7-22-14;17-15(18)16(19,20)25-14-8-9(3-6-12(14)23-15)10(21)4-5-11(22)13-2-1-7-24-13;19-13(4-5-14(20)12-2-1-7-17-18-12)11-3-6-15-16(10-11)22-9-8-21-15/h2-6,9-10H,7-8H2,1H3;2-5,8-10H,6-7H2,1H3;2-6,9-10H,7-8H2,1H3;1-3,6-9H,4-5H2;1-4,7-9H,5-6H2;1-3,6-7,10-11H,4-5,8-9H2;1-2,5-8H,3-4H2;1-3,6-8H,4-5H2;1-3,6-7,10H,4-5,8-9H2
InChIKeyHUKDCQFDVZHEDX-UHFFFAOYSA-N
MW3370.26 g/mol
LogP41.20
Rot. Bonds45

About 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-thiophen-2-ylbutane-1,4-dione

1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 158590661) has the molecular formula C156H113F28N7O27S10 and a molecular weight of 3370.26 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-thiophen-2-ylbutane-1,4-dione
PubChem CID158590661
Molecular FormulaC156H113F28N7O27S10
Molecular Weight3370.26 g/mol
Exact Mass3367.44
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-thiophen-2-ylbutane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)c2ccc3c(c2)SC(F)(F)C(F)(F)O3)cc1.Cc1cccc(C(=O)CCC(=O)c2ccc3c(c2)SC(F)(F)C(F)(F)O3)c1.Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2.O=C(CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2)c1cccnc1.O=C(CCC(=O)c1ccc2c(c1)SCCO2)c1cccnc1.O=C(CCC(=O)c1ccccn1)c1ccc2c(c1)SC(F)(F)C(F)(F)O2.O=C(CCC(=O)c1cccnn1)c1ccc2c(c1)SCCO2.O=C(CCC(=O)c1cccs1)c1ccc2c(c1)SC(F)(F)C(F)(F)O2.O=C(CCC(=O)c1ncccn1)c1ccc2c(c1)SC(F)(F)C(F)(F)O2
InChIInChI=1S/3C19H14F4O3S.2C17H11F4NO3S.C17H15NO3S.C16H10F4N2O3S.C16H10F4O3S2.C16H14N2O3S/c1-11-2-4-12(5-3-11)14(24)7-8-15(25)13-6-9-16-17(10-13)27-19(22,23)18(20,21)26-16;1-11-3-2-4-12(9-11)14(24)6-7-15(25)13-5-8-16-17(10-13)27-19(22,23)18(20,21)26-16;1-11-4-2-3-5-13(11)15(25)8-7-14(24)12-6-9-16-17(10-12)27-19(22,23)18(20,21)26-16;18-16(19)17(20,21)26-15-8-10(3-6-14(15)25-16)12(23)4-5-13(24)11-2-1-7-22-9-11;18-16(19)17(20,21)26-15-9-10(4-7-14(15)25-16)12(23)5-6-13(24)11-3-1-2-8-22-11;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;17-15(18)16(19,20)26-13-8-9(2-5-12(13)25-15)10(23)3-4-11(24)14-21-6-1-7-22-14;17-15(18)16(19,20)25-14-8-9(3-6-12(14)23-15)10(21)4-5-11(22)13-2-1-7-24-13;19-13(4-5-14(20)12-2-1-7-17-18-12)11-3-6-15-16(10-11)22-9-8-21-15/h2-6,9-10H,7-8H2,1H3;2-5,8-10H,6-7H2,1H3;2-6,9-10H,7-8H2,1H3;1-3,6-9H,4-5H2;1-4,7-9H,5-6H2;1-3,6-7,10-11H,4-5,8-9H2;1-2,5-8H,3-4H2;1-3,6-8H,4-5H2;1-3,6-7,10H,4-5,8-9H2
InChIKeyHUKDCQFDVZHEDX-UHFFFAOYSA-N
XLogP41.20
TPSA480.56 Ų
H-Bond Donors
H-Bond Acceptors44
Rotatable Bonds45
Heavy Atoms228
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003370.26
LogP ≤ 541.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-thiophen-2-ylbutane-1,4-dione with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-thiophen-2-ylbutane-1,4-dione (CID 158590661) is 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-thiophen-2-ylbutane-1,4-dione is Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)SC(F)(F)C(F)(F)O3)cc1.Cc1cccc(C(=O)CCC(=O)c2ccc3c(c2)SC(F)(F)C(F)(F)O3)c1.Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2.O=C(CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2)c1cccnc1.O=C(CCC(=O)c1ccc2c(c1)SCCO2)c1cccnc1.O=C(CCC(=O)c1ccccn1)c1ccc2c(c1)SC(F)(F)C(F)(F)O2.O=C(CCC(=O)c1cccnn1)c1ccc2c(c1)SCCO2.O=C(CCC(=O)c1cccs1)c1ccc2c(c1)SC(F)(F)C(F)(F)O2.O=C(CCC(=O)c1ncccn1)c1ccc2c(c1)SC(F)(F)C(F)(F)O2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is HUKDCQFDVZHEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H14F4O3S.2C17H11F4NO3S.C17H15NO3S.C16H10F4N2O3S.C16H10F4O3S2.C16H14N2O3S/c1-11-2-4-12(5-3-11)14(24)7-8-15(25)13-6-9-16-17(10-13)27-19(22,23)18(20,21)26-16;1-11-3-2-4-12(9-11)14(24)6-7-15(25)13-5-8-16-17(10-13)27-19(22,23)18(20,21)26-16;1-11-4-2-3-5-13(11)15(25)8-7-14(24)12-6-9-16-17(10-12)27-19(22,23)18(20,21)26-16;18-16(19)17(20,21)26-15-8-10(3-6-14(15)25-16)12(23)4-5-13(24)11-2-1-7-22-9-11;18-16(19)17(20,21)26-15-9-10(4-7-14(15)25-16)12(23)5-6-13(24)11-3-1-2-8-22-11;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;17-15(18)16(19,20)26-13-8-9(2-5-12(13)25-15)10(23)3-4-11(24)14-21-6-1-7-22-14;17-15(18)16(19,20)25-14-8-9(3-6-12(14)23-15)10(21)4-5-11(22)13-2-1-7-24-13;19-13(4-5-14(20)12-2-1-7-17-18-12)11-3-6-15-16(10-11)22-9-8-21-15/h2-6,9-10H,7-8H2,1H3;2-5,8-10H,6-7H2,1H3;2-6,9-10H,7-8H2,1H3;1-3,6-9H,4-5H2;1-4,7-9H,5-6H2;1-3,6-7,10-11H,4-5,8-9H2;1-2,5-8H,3-4H2;1-3,6-8H,4-5H2;1-3,6-7,10H,4-5,8-9H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-thiophen-2-ylbutane-1,4-dione?
1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 3370.26 g/mol, XLogP of 41.20, 45 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridazin-3-ylbutane-1,4-dione;1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-pyridin-3-ylbutane-1,4-dione;1-(2-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyridin-3-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-pyrimidin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 158590661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).