2-[1-(4-chlorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[2-(4-methylphenyl)sulfonylethyl]-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[1-[(5-methyl-2-pyridinyl)sulfonyl]propan-2-yl]-2,3-dihydropyran-6-one;bis(4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one);4-hydroxy-2-(1-phenylsulfanylpropan-2-yl)-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one

C144H168ClNO22S6 — CID 160991017

IUPAC2-[1-(4-chlorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[2-(4-methylphenyl)sulfonylethyl]-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[1-[(5-methyl-2-pyridinyl)sulfonyl]propan-2-yl]-2,3-dihydropyran-6-one;bis(4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one);4-hydroxy-2-(1-phenylsulfanylpropan-2-yl)-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)CS(=O)(=O)c2ccc(C)cn2)OC1=O.CCc1cc(C)cc(CC)c1C1=C(O)CC(CCS(=O)(=O)c2ccc(C)cc2)OC1=O.Cc1cc(C)c(C2=C(O)CC(C(C)CSc3ccc(Cl)cc3)OC2=O)c(C)c1.Cc1cc(C)c(C2=C(O)CC(C(C)CSc3ccccc3)OC2=O)c(C)c1.Cc1ccc(SCC(C)C2CC(O)=C(c3c(C)cc(C)cc3C)C(=O)O2)cc1.Cc1ccc(SCC(C)C2CC(O)=C(c3c(C)cc(C)cc3C)C(=O)O2)cc1
InChIInChI=1S/C25H31NO5S.C25H30O5S.2C24H28O3S.C23H25ClO3S.C23H26O3S/c1-6-18-10-16(4)11-19(7-2)23(18)24-20(27)12-21(31-25(24)28)17(5)14-32(29,30)22-9-8-15(3)13-26-22;1-5-18-13-17(4)14-19(6-2)23(18)24-22(26)15-20(30-25(24)27)11-12-31(28,29)21-9-7-16(3)8-10-21;2*1-14-6-8-19(9-7-14)28-13-18(5)21-12-20(25)23(24(26)27-21)22-16(3)10-15(2)11-17(22)4;1-13-9-14(2)21(15(3)10-13)22-19(25)11-20(27-23(22)26)16(4)12-28-18-7-5-17(24)6-8-18;1-14-10-15(2)21(16(3)11-14)22-19(24)12-20(26-23(22)25)17(4)13-27-18-8-6-5-7-9-18/h8-11,13,17,21,27H,6-7,12,14H2,1-5H3;7-10,13-14,20,26H,5-6,11-12,15H2,1-4H3;2*6-11,18,21,25H,12-13H2,1-5H3;5-10,16,20,25H,11-12H2,1-4H3;5-11,17,20,24H,12-13H2,1-4H3
InChIKeyTUPULHYEKKFJRR-UHFFFAOYSA-N
MW2492.77 g/mol
LogP33.16
Rot. Bonds34

About 2-[1-(4-chlorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[2-(4-methylphenyl)sulfonylethyl]-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[1-[(5-methyl-2-pyridinyl)sulfonyl]propan-2-yl]-2,3-dihydropyran-6-one;bis(4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one);4-hydroxy-2-(1-phenylsulfanylpropan-2-yl)-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one

2-[1-(4-chlorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[2-(4-methylphenyl)sulfonylethyl]-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[1-[(5-methyl-2-pyridinyl)sulfonyl]propan-2-yl]-2,3-dihydropyran-6-one;bis(4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one);4-hydroxy-2-(1-phenylsulfanylpropan-2-yl)-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one (PubChem CID 160991017) has the molecular formula C144H168ClNO22S6 and a molecular weight of 2492.77 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[2-(4-methylphenyl)sulfonylethyl]-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[1-[(5-methyl-2-pyridinyl)sulfonyl]propan-2-yl]-2,3-dihydropyran-6-one;bis(4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one);4-hydroxy-2-(1-phenylsulfanylpropan-2-yl)-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[2-(4-methylphenyl)sulfonylethyl]-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[1-[(5-methyl-2-pyridinyl)sulfonyl]propan-2-yl]-2,3-dihydropyran-6-one;bis(4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one);4-hydroxy-2-(1-phenylsulfanylpropan-2-yl)-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
PubChem CID160991017
Molecular FormulaC144H168ClNO22S6
Molecular Weight2492.77 g/mol
Exact Mass2490.01
IUPAC Name2-[1-(4-chlorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[2-(4-methylphenyl)sulfonylethyl]-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[1-[(5-methyl-2-pyridinyl)sulfonyl]propan-2-yl]-2,3-dihydropyran-6-one;bis(4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one);4-hydroxy-2-(1-phenylsulfanylpropan-2-yl)-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)CS(=O)(=O)c2ccc(C)cn2)OC1=O.CCc1cc(C)cc(CC)c1C1=C(O)CC(CCS(=O)(=O)c2ccc(C)cc2)OC1=O.Cc1cc(C)c(C2=C(O)CC(C(C)CSc3ccc(Cl)cc3)OC2=O)c(C)c1.Cc1cc(C)c(C2=C(O)CC(C(C)CSc3ccccc3)OC2=O)c(C)c1.Cc1ccc(SCC(C)C2CC(O)=C(c3c(C)cc(C)cc3C)C(=O)O2)cc1.Cc1ccc(SCC(C)C2CC(O)=C(c3c(C)cc(C)cc3C)C(=O)O2)cc1
InChIInChI=1S/C25H31NO5S.C25H30O5S.2C24H28O3S.C23H25ClO3S.C23H26O3S/c1-6-18-10-16(4)11-19(7-2)23(18)24-20(27)12-21(31-25(24)28)17(5)14-32(29,30)22-9-8-15(3)13-26-22;1-5-18-13-17(4)14-19(6-2)23(18)24-22(26)15-20(30-25(24)27)11-12-31(28,29)21-9-7-16(3)8-10-21;2*1-14-6-8-19(9-7-14)28-13-18(5)21-12-20(25)23(24(26)27-21)22-16(3)10-15(2)11-17(22)4;1-13-9-14(2)21(15(3)10-13)22-19(25)11-20(27-23(22)26)16(4)12-28-18-7-5-17(24)6-8-18;1-14-10-15(2)21(16(3)11-14)22-19(24)12-20(26-23(22)25)17(4)13-27-18-8-6-5-7-9-18/h8-11,13,17,21,27H,6-7,12,14H2,1-5H3;7-10,13-14,20,26H,5-6,11-12,15H2,1-4H3;2*6-11,18,21,25H,12-13H2,1-5H3;5-10,16,20,25H,11-12H2,1-4H3;5-11,17,20,24H,12-13H2,1-4H3
InChIKeyTUPULHYEKKFJRR-UHFFFAOYSA-N
XLogP33.16
TPSA360.35 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds34
Heavy Atoms174
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002492.77
LogP ≤ 533.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-[1-(4-chlorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[2-(4-methylphenyl)sulfonylethyl]-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[1-[(5-methyl-2-pyridinyl)sulfonyl]propan-2-yl]-2,3-dihydropyran-6-one;bis(4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one);4-hydroxy-2-(1-phenylsulfanylpropan-2-yl)-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[2-(4-methylphenyl)sulfonylethyl]-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[1-[(5-methyl-2-pyridinyl)sulfonyl]propan-2-yl]-2,3-dihydropyran-6-one;bis(4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one);4-hydroxy-2-(1-phenylsulfanylpropan-2-yl)-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
The IUPAC name of 2-[1-(4-chlorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[2-(4-methylphenyl)sulfonylethyl]-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[1-[(5-methyl-2-pyridinyl)sulfonyl]propan-2-yl]-2,3-dihydropyran-6-one;bis(4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one);4-hydroxy-2-(1-phenylsulfanylpropan-2-yl)-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one (CID 160991017) is 2-[1-(4-chlorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[2-(4-methylphenyl)sulfonylethyl]-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[1-[(5-methyl-2-pyridinyl)sulfonyl]propan-2-yl]-2,3-dihydropyran-6-one;bis(4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one);4-hydroxy-2-(1-phenylsulfanylpropan-2-yl)-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[1-(4-chlorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[2-(4-methylphenyl)sulfonylethyl]-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[1-[(5-methyl-2-pyridinyl)sulfonyl]propan-2-yl]-2,3-dihydropyran-6-one;bis(4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one);4-hydroxy-2-(1-phenylsulfanylpropan-2-yl)-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[1-(4-chlorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[2-(4-methylphenyl)sulfonylethyl]-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[1-[(5-methyl-2-pyridinyl)sulfonyl]propan-2-yl]-2,3-dihydropyran-6-one;bis(4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one);4-hydroxy-2-(1-phenylsulfanylpropan-2-yl)-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)CS(=O)(=O)c2ccc(C)cn2)OC1=O.CCc1cc(C)cc(CC)c1C1=C(O)CC(CCS(=O)(=O)c2ccc(C)cc2)OC1=O.Cc1cc(C)c(C2=C(O)CC(C(C)CSc3ccc(Cl)cc3)OC2=O)c(C)c1.Cc1cc(C)c(C2=C(O)CC(C(C)CSc3ccccc3)OC2=O)c(C)c1.Cc1ccc(SCC(C)C2CC(O)=C(c3c(C)cc(C)cc3C)C(=O)O2)cc1.Cc1ccc(SCC(C)C2CC(O)=C(c3c(C)cc(C)cc3C)C(=O)O2)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[2-(4-methylphenyl)sulfonylethyl]-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[1-[(5-methyl-2-pyridinyl)sulfonyl]propan-2-yl]-2,3-dihydropyran-6-one;bis(4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one);4-hydroxy-2-(1-phenylsulfanylpropan-2-yl)-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
The InChIKey is TUPULHYEKKFJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5S.C25H30O5S.2C24H28O3S.C23H25ClO3S.C23H26O3S/c1-6-18-10-16(4)11-19(7-2)23(18)24-20(27)12-21(31-25(24)28)17(5)14-32(29,30)22-9-8-15(3)13-26-22;1-5-18-13-17(4)14-19(6-2)23(18)24-22(26)15-20(30-25(24)27)11-12-31(28,29)21-9-7-16(3)8-10-21;2*1-14-6-8-19(9-7-14)28-13-18(5)21-12-20(25)23(24(26)27-21)22-16(3)10-15(2)11-17(22)4;1-13-9-14(2)21(15(3)10-13)22-19(25)11-20(27-23(22)26)16(4)12-28-18-7-5-17(24)6-8-18;1-14-10-15(2)21(16(3)11-14)22-19(24)12-20(26-23(22)25)17(4)13-27-18-8-6-5-7-9-18/h8-11,13,17,21,27H,6-7,12,14H2,1-5H3;7-10,13-14,20,26H,5-6,11-12,15H2,1-4H3;2*6-11,18,21,25H,12-13H2,1-5H3;5-10,16,20,25H,11-12H2,1-4H3;5-11,17,20,24H,12-13H2,1-4H3.
What are the key properties of 2-[1-(4-chlorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[2-(4-methylphenyl)sulfonylethyl]-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[1-[(5-methyl-2-pyridinyl)sulfonyl]propan-2-yl]-2,3-dihydropyran-6-one;bis(4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one);4-hydroxy-2-(1-phenylsulfanylpropan-2-yl)-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
2-[1-(4-chlorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[2-(4-methylphenyl)sulfonylethyl]-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[1-[(5-methyl-2-pyridinyl)sulfonyl]propan-2-yl]-2,3-dihydropyran-6-one;bis(4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one);4-hydroxy-2-(1-phenylsulfanylpropan-2-yl)-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one has a molecular weight of 2492.77 g/mol, XLogP of 33.16, 34 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[2-(4-methylphenyl)sulfonylethyl]-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[1-[(5-methyl-2-pyridinyl)sulfonyl]propan-2-yl]-2,3-dihydropyran-6-one;bis(4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one);4-hydroxy-2-(1-phenylsulfanylpropan-2-yl)-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 160991017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).