2,4-dimethylbenzenethiol;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;3-(2-methylprop-2-enoyloxy)propyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);1,3-xylene

C129H144F6N4O21S — CID 158812901

IUPAC2,4-dimethylbenzenethiol;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;3-(2-methylprop-2-enoyloxy)propyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);1,3-xylene
SMILESC=C(C)C(=O)OCC(O)COC(=O)c1cc(C)cc(C)c1.C=C(C)C(=O)OCCCOC(=O)c1cc(C)cc(C)c1.C=C(C)C(=O)OCCOC(=O)c1cc(C)cc(C)c1.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.Cc1ccc(S)c(C)c1.Cc1cccc(C)c1
InChIInChI=1S/2C21H15F3N2O4.C16H20O5.C16H20O4.C15H18O4.2C12H18.C8H10S.C8H10/c2*1-20(21(22,23)24,10-4-6-12-14(8-10)18(29)25(2)16(12)27)11-5-7-13-15(9-11)19(30)26(3)17(13)28;1-10(2)15(18)20-8-14(17)9-21-16(19)13-6-11(3)5-12(4)7-13;1-11(2)15(17)19-6-5-7-20-16(18)14-9-12(3)8-13(4)10-14;1-10(2)14(16)18-5-6-19-15(17)13-8-11(3)7-12(4)9-13;2*1-7-8(2)10(4)12(6)11(5)9(7)3;1-6-3-4-8(9)7(2)5-6;1-7-4-3-5-8(2)6-7/h2*4-9H,1-3H3;5-7,14,17H,1,8-9H2,2-4H3;8-10H,1,5-7H2,2-4H3;7-9H,1,5-6H2,2-4H3;2*1-6H3;3-5,9H,1-2H3;3-6H,1-2H3
InChIKeyIUXGVQUEQFAZCI-UHFFFAOYSA-N
MW2232.63 g/mol
LogP25.47
Rot. Bonds21

About 2,4-dimethylbenzenethiol;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;3-(2-methylprop-2-enoyloxy)propyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);1,3-xylene

2,4-dimethylbenzenethiol;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;3-(2-methylprop-2-enoyloxy)propyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);1,3-xylene (PubChem CID 158812901) has the molecular formula C129H144F6N4O21S and a molecular weight of 2232.63 g/mol. Its IUPAC name is 2,4-dimethylbenzenethiol;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;3-(2-methylprop-2-enoyloxy)propyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);1,3-xylene.

Molecular Properties

Compound Name2,4-dimethylbenzenethiol;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;3-(2-methylprop-2-enoyloxy)propyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);1,3-xylene
PubChem CID158812901
Molecular FormulaC129H144F6N4O21S
Molecular Weight2232.63 g/mol
Exact Mass2230.99
IUPAC Name2,4-dimethylbenzenethiol;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;3-(2-methylprop-2-enoyloxy)propyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);1,3-xylene
SMILESC=C(C)C(=O)OCC(O)COC(=O)c1cc(C)cc(C)c1.C=C(C)C(=O)OCCCOC(=O)c1cc(C)cc(C)c1.C=C(C)C(=O)OCCOC(=O)c1cc(C)cc(C)c1.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.Cc1ccc(S)c(C)c1.Cc1cccc(C)c1
InChIInChI=1S/2C21H15F3N2O4.C16H20O5.C16H20O4.C15H18O4.2C12H18.C8H10S.C8H10/c2*1-20(21(22,23)24,10-4-6-12-14(8-10)18(29)25(2)16(12)27)11-5-7-13-15(9-11)19(30)26(3)17(13)28;1-10(2)15(18)20-8-14(17)9-21-16(19)13-6-11(3)5-12(4)7-13;1-11(2)15(17)19-6-5-7-20-16(18)14-9-12(3)8-13(4)10-14;1-10(2)14(16)18-5-6-19-15(17)13-8-11(3)7-12(4)9-13;2*1-7-8(2)10(4)12(6)11(5)9(7)3;1-6-3-4-8(9)7(2)5-6;1-7-4-3-5-8(2)6-7/h2*4-9H,1-3H3;5-7,14,17H,1,8-9H2,2-4H3;8-10H,1,5-7H2,2-4H3;7-9H,1,5-6H2,2-4H3;2*1-6H3;3-5,9H,1-2H3;3-6H,1-2H3
InChIKeyIUXGVQUEQFAZCI-UHFFFAOYSA-N
XLogP25.47
TPSA327.55 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002232.63
LogP ≤ 525.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,4-dimethylbenzenethiol;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;3-(2-methylprop-2-enoyloxy)propyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);1,3-xylene with MolForge

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Related Compounds

2,4-Dimethyl-1-[4-methyl-2-(trifluoromethyl)phenyl]benzene;bis(1,2,3,4,5,6-hexamethylbenzene);bis(2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate);bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);2,3,7,8-tetramethyldibenzothiophene 5,5-dioxide
CID 158760852
3,5-Dimethylbenzoic acid;2,4-dimethylphenol;tris(1,2,3,4,5,6-hexamethylbenzene);2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);2-prop-2-enoyloxyethyl 3,5-dimethylbenzoate;1,2,4-trimethylbenzene
CID 159323021
2,6-Dimethyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2,4-dimethylbenzenethiol;4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;tris(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-methyl-5-[9-(2-methyl-1,3-dioxoisoindol-5-yl)fluoren-9-yl]isoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;[2-methyl-4-[1,1,1-trifluoro-2-(3-methyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate;1,3-xylene
CID 159497164
2,6-Dimethyl-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2,4-dimethylbenzenethiol;4,10-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-methyl-5-[9-(2-methyl-1,3-dioxoisoindol-5-yl)fluoren-9-yl]isoindole-1,3-dione;2-methyl-4-[1,1,1-trifluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenol;[2-methyl-4-[1,1,1-trifluoro-2-(3-methyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate
CID 161108437
Bis(3,5-dimethylbenzoic acid);tris(1,2,3,4,5,6-hexamethylbenzene);3-hydroxypropyl 3,5-dimethylbenzoate;methane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;tris(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione)
CID 161162821
3,5-Dimethylbenzoic acid;2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenyl]benzene;2,6-dimethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;bis(1,2,3,4,5,6-hexamethylbenzene);2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione;tris(2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate)
CID 161535904
2,5-dimethylbenzene-1,4-dithiol;pentakis(3,5-dimethylbenzoic acid);3,5-dimethyl-N,N-bis(prop-2-enyl)benzamide;3,5-dimethyl-N-prop-2-enylbenzamide;pentakis(1,2,3,4,5,6-hexamethylbenzene);methane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;2-methyl-5-[1,1,1-trifluoro-2-[(3E,5E,7E)-1-methyl-2,9-dioxoazonin-5-yl]propan-2-yl]isoindole-1,3-dione;tetrakis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);pentakis(yttrium)
CID 161621751
3,5-Dimethylbenzoic acid;1,2,3,4,5,6-hexamethylbenzene;2-(2-methylprop-2-enoyloxy)ethyl 3-methylbenzoate;2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione
CID 161831779

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylbenzenethiol;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;3-(2-methylprop-2-enoyloxy)propyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);1,3-xylene?
The IUPAC name of 2,4-dimethylbenzenethiol;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;3-(2-methylprop-2-enoyloxy)propyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);1,3-xylene (CID 158812901) is 2,4-dimethylbenzenethiol;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;3-(2-methylprop-2-enoyloxy)propyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);1,3-xylene.
What is the SMILES notation for 2,4-dimethylbenzenethiol;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;3-(2-methylprop-2-enoyloxy)propyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);1,3-xylene?
The canonical SMILES for 2,4-dimethylbenzenethiol;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;3-(2-methylprop-2-enoyloxy)propyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);1,3-xylene is C=C(C)C(=O)OCC(O)COC(=O)c1cc(C)cc(C)c1.C=C(C)C(=O)OCCCOC(=O)c1cc(C)cc(C)c1.C=C(C)C(=O)OCCOC(=O)c1cc(C)cc(C)c1.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.Cc1ccc(S)c(C)c1.Cc1cccc(C)c1.
What is the InChIKey of 2,4-dimethylbenzenethiol;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;3-(2-methylprop-2-enoyloxy)propyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);1,3-xylene?
The InChIKey is IUXGVQUEQFAZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H15F3N2O4.C16H20O5.C16H20O4.C15H18O4.2C12H18.C8H10S.C8H10/c2*1-20(21(22,23)24,10-4-6-12-14(8-10)18(29)25(2)16(12)27)11-5-7-13-15(9-11)19(30)26(3)17(13)28;1-10(2)15(18)20-8-14(17)9-21-16(19)13-6-11(3)5-12(4)7-13;1-11(2)15(17)19-6-5-7-20-16(18)14-9-12(3)8-13(4)10-14;1-10(2)14(16)18-5-6-19-15(17)13-8-11(3)7-12(4)9-13;2*1-7-8(2)10(4)12(6)11(5)9(7)3;1-6-3-4-8(9)7(2)5-6;1-7-4-3-5-8(2)6-7/h2*4-9H,1-3H3;5-7,14,17H,1,8-9H2,2-4H3;8-10H,1,5-7H2,2-4H3;7-9H,1,5-6H2,2-4H3;2*1-6H3;3-5,9H,1-2H3;3-6H,1-2H3.
What are the key properties of 2,4-dimethylbenzenethiol;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;3-(2-methylprop-2-enoyloxy)propyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);1,3-xylene?
2,4-dimethylbenzenethiol;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;3-(2-methylprop-2-enoyloxy)propyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);1,3-xylene has a molecular weight of 2232.63 g/mol, XLogP of 25.47, 21 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylbenzenethiol;bis(1,2,3,4,5,6-hexamethylbenzene);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3,5-dimethylbenzoate;2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;3-(2-methylprop-2-enoyloxy)propyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);1,3-xylene is sourced from PubChem (CID 158812901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).