3,6-dimethyl-3-phenyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-3-methyl-1H-isothiochromen-4-one;7-methoxy-3-(4-methoxyphenyl)-3-methyl-1H-isothiochromen-4-one;6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one)

C140H130F6O24S8 — CID 158457279

About 3,6-dimethyl-3-phenyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-3-methyl-1H-isothiochromen-4-one;7-methoxy-3-(4-methoxyphenyl)-3-methyl-1H-isothiochromen-4-one;6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one)

3,6-dimethyl-3-phenyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-3-methyl-1H-isothiochromen-4-one;7-methoxy-3-(4-methoxyphenyl)-3-methyl-1H-isothiochromen-4-one;6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one) (PubChem CID 158457279) has the molecular formula C140H130F6O24S8 and a molecular weight of 2567.08 g/mol. Its IUPAC name is 3,6-dimethyl-3-phenyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-3-methyl-1H-isothiochromen-4-one;7-methoxy-3-(4-methoxyphenyl)-3-methyl-1H-isothiochromen-4-one;6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one).

Molecular Properties

• Compound Name: 3,6-dimethyl-3-phenyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-3-methyl-1H-isothiochromen-4-one;7-methoxy-3-(4-methoxyphenyl)-3-methyl-1H-isothiochromen-4-one;6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one)
• PubChem CID: 158457279
• Molecular Formula: C140H130F6O24S8
• Molecular Weight: 2567.08 g/mol
• Exact Mass: 2564.66
• IUPAC Name: 3,6-dimethyl-3-phenyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-3-methyl-1H-isothiochromen-4-one;7-methoxy-3-(4-methoxyphenyl)-3-methyl-1H-isothiochromen-4-one;6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one)
• SMILES: COc1ccc(C2(C)SCc3cc(OC(F)(F)F)ccc3C2=O)cc1.COc1ccc(C2(C)SCc3cc(OC(F)(F)F)ccc3C2=O)cc1.COc1ccc(C2(C)SCc3cc(OC)ccc3C2=O)cc1.COc1ccc2c(c1)C(=O)C(c1ccccc1)SC2.COc1ccc2c(c1OC)C(C)SC(c1ccc(O)cc1)C2=O.COc1ccc2c(c1OC)CSC(C)(c1ccc(O)cc1)C2=O.COc1ccc2c(c1OC)CSC(c1ccc(O)cc1)C2=O.Cc1ccc2c(c1)C(=O)C(C)(c1ccccc1)SC2
• InChI: InChI=1S/2C18H15F3O3S.2C18H18O4S.C18H18O3S.C17H16O4S.C17H16OS.C16H14O2S/c2*1-17(12-3-5-13(23-2)6-4-12)16(22)15-8-7-14(24-18(19,20)21)9-11(15)10-25-17;1-18(11-4-6-12(19)7-5-11)17(20)13-8-9-15(21-2)16(22-3)14(13)10-23-18;1-10-15-13(8-9-14(21-2)17(15)22-3)16(20)18(23-10)11-4-6-12(19)7-5-11;1-18(13-4-6-14(20-2)7-5-13)17(19)16-9-8-15(21-3)10-12(16)11-22-18;1-20-14-8-7-12-13(16(14)21-2)9-22-17(15(12)19)10-3-5-11(18)6-4-10;1-12-8-9-13-11-19-17(2,16(18)15(13)10-12)14-6-4-3-5-7-14;1-18-13-8-7-12-10-19-16(15(17)14(12)9-13)11-5-3-2-4-6-11/h2*3-9H,10H2,1-2H3;4-9,19H,10H2,1-3H3;4-10,18-19H,1-3H3;4-10H,11H2,1-3H3;3-8,17-18H,9H2,1-2H3;3-10H,11H2,1-2H3;2-9,16H,10H2,1H3
• InChIKey: HESNIKWWBLONGX-UHFFFAOYSA-N
• XLogP: 33.61
• TPSA: 317.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 21
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2567.08
LogP ≤ 5	33.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-3-phenyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-3-methyl-1H-isothiochromen-4-one;7-methoxy-3-(4-methoxyphenyl)-3-methyl-1H-isothiochromen-4-one;6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one)?

The IUPAC name of 3,6-dimethyl-3-phenyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-3-methyl-1H-isothiochromen-4-one;7-methoxy-3-(4-methoxyphenyl)-3-methyl-1H-isothiochromen-4-one;6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one) (CID 158457279) is 3,6-dimethyl-3-phenyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-3-methyl-1H-isothiochromen-4-one;7-methoxy-3-(4-methoxyphenyl)-3-methyl-1H-isothiochromen-4-one;6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one).

What is the SMILES notation for 3,6-dimethyl-3-phenyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-3-methyl-1H-isothiochromen-4-one;7-methoxy-3-(4-methoxyphenyl)-3-methyl-1H-isothiochromen-4-one;6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one)?

The canonical SMILES for 3,6-dimethyl-3-phenyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-3-methyl-1H-isothiochromen-4-one;7-methoxy-3-(4-methoxyphenyl)-3-methyl-1H-isothiochromen-4-one;6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one) is COc1ccc(C2(C)SCc3cc(OC(F)(F)F)ccc3C2=O)cc1.COc1ccc(C2(C)SCc3cc(OC(F)(F)F)ccc3C2=O)cc1.COc1ccc(C2(C)SCc3cc(OC)ccc3C2=O)cc1.COc1ccc2c(c1)C(=O)C(c1ccccc1)SC2.COc1ccc2c(c1OC)C(C)SC(c1ccc(O)cc1)C2=O.COc1ccc2c(c1OC)CSC(C)(c1ccc(O)cc1)C2=O.COc1ccc2c(c1OC)CSC(c1ccc(O)cc1)C2=O.Cc1ccc2c(c1)C(=O)C(C)(c1ccccc1)SC2.

What is the InChIKey of 3,6-dimethyl-3-phenyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-3-methyl-1H-isothiochromen-4-one;7-methoxy-3-(4-methoxyphenyl)-3-methyl-1H-isothiochromen-4-one;6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one)?

The InChIKey is HESNIKWWBLONGX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15F3O3S.2C18H18O4S.C18H18O3S.C17H16O4S.C17H16OS.C16H14O2S/c2*1-17(12-3-5-13(23-2)6-4-12)16(22)15-8-7-14(24-18(19,20)21)9-11(15)10-25-17;1-18(11-4-6-12(19)7-5-11)17(20)13-8-9-15(21-2)16(22-3)14(13)10-23-18;1-10-15-13(8-9-14(21-2)17(15)22-3)16(20)18(23-10)11-4-6-12(19)7-5-11;1-18(13-4-6-14(20-2)7-5-13)17(19)16-9-8-15(21-3)10-12(16)11-22-18;1-20-14-8-7-12-13(16(14)21-2)9-22-17(15(12)19)10-3-5-11(18)6-4-10;1-12-8-9-13-11-19-17(2,16(18)15(13)10-12)14-6-4-3-5-7-14;1-18-13-8-7-12-10-19-16(15(17)14(12)9-13)11-5-3-2-4-6-11/h2*3-9H,10H2,1-2H3;4-9,19H,10H2,1-3H3;4-10,18-19H,1-3H3;4-10H,11H2,1-3H3;3-8,17-18H,9H2,1-2H3;3-10H,11H2,1-2H3;2-9,16H,10H2,1H3.

What are the key properties of 3,6-dimethyl-3-phenyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-3-methyl-1H-isothiochromen-4-one;7-methoxy-3-(4-methoxyphenyl)-3-methyl-1H-isothiochromen-4-one;6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one)?

3,6-dimethyl-3-phenyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-3-methyl-1H-isothiochromen-4-one;7-methoxy-3-(4-methoxyphenyl)-3-methyl-1H-isothiochromen-4-one;6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one) has a molecular weight of 2567.08 g/mol, XLogP of 33.61, 21 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dimethyl-3-phenyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-1H-isothiochromen-4-one;3-(4-hydroxyphenyl)-7,8-dimethoxy-3-methyl-1H-isothiochromen-4-one;7-methoxy-3-(4-methoxyphenyl)-3-methyl-1H-isothiochromen-4-one;6-methoxy-3-phenyl-1H-isothiochromen-4-one;bis(3-(4-methoxyphenyl)-3-methyl-7-(trifluoromethoxy)-1H-isothiochromen-4-one) is sourced from PubChem (CID 158457279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).