1,2-diethylbenzene;1,4-diethyl-2-methylbenzene;2,5-diethyl-1,3,4-thiadiazole;2-(2-ethoxyethoxy)-1,4-diethylbenzene;1-[2-(2-ethoxyethoxy)ethoxy]-2,5-diethyl-4-methylbenzene;1,2,4-triethylbenzene;2,5,6-triethyl-1,3-benzothiazole;2,5,6-triethylisoindole

C97H144N4O5S2 — CID 158863754

IUPAC1,2-diethylbenzene;1,4-diethyl-2-methylbenzene;2,5-diethyl-1,3,4-thiadiazole;2-(2-ethoxyethoxy)-1,4-diethylbenzene;1-[2-(2-ethoxyethoxy)ethoxy]-2,5-diethyl-4-methylbenzene;1,2,4-triethylbenzene;2,5,6-triethyl-1,3-benzothiazole;2,5,6-triethylisoindole
SMILESCCOCCOCCOc1cc(CC)c(C)cc1CC.CCOCCOc1cc(CC)ccc1CC.CCc1cc2cn(CC)cc2cc1CC.CCc1ccc(CC)c(C)c1.CCc1ccc(CC)c(CC)c1.CCc1ccccc1CC.CCc1nc2cc(CC)c(CC)cc2s1.CCc1nnc(CC)s1
InChIInChI=1S/C17H28O3.C14H19N.C14H22O2.C13H17NS.C12H18.C11H16.C10H14.C6H10N2S/c1-5-15-13-17(16(6-2)12-14(15)4)20-11-10-19-9-8-18-7-3;1-4-11-7-13-9-15(6-3)10-14(13)8-12(11)5-2;1-4-12-7-8-13(5-2)14(11-12)16-10-9-15-6-3;1-4-9-7-11-12(8-10(9)5-2)15-13(6-3)14-11;1-4-10-7-8-11(5-2)12(6-3)9-10;1-4-10-6-7-11(5-2)9(3)8-10;1-3-9-7-5-6-8-10(9)4-2;1-3-5-7-8-6(4-2)9-5/h12-13H,5-11H2,1-4H3;7-10H,4-6H2,1-3H3;7-8,11H,4-6,9-10H2,1-3H3;7-8H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3;6-8H,4-5H2,1-3H3;5-8H,3-4H2,1-2H3;3-4H2,1-2H3
InChIKeyJAYTWTYDMKCQKB-UHFFFAOYSA-N
MW1510.38 g/mol
LogP25.52
Rot. Bonds32

About 1,2-diethylbenzene;1,4-diethyl-2-methylbenzene;2,5-diethyl-1,3,4-thiadiazole;2-(2-ethoxyethoxy)-1,4-diethylbenzene;1-[2-(2-ethoxyethoxy)ethoxy]-2,5-diethyl-4-methylbenzene;1,2,4-triethylbenzene;2,5,6-triethyl-1,3-benzothiazole;2,5,6-triethylisoindole

1,2-diethylbenzene;1,4-diethyl-2-methylbenzene;2,5-diethyl-1,3,4-thiadiazole;2-(2-ethoxyethoxy)-1,4-diethylbenzene;1-[2-(2-ethoxyethoxy)ethoxy]-2,5-diethyl-4-methylbenzene;1,2,4-triethylbenzene;2,5,6-triethyl-1,3-benzothiazole;2,5,6-triethylisoindole (PubChem CID 158863754) has the molecular formula C97H144N4O5S2 and a molecular weight of 1510.38 g/mol. Its IUPAC name is 1,2-diethylbenzene;1,4-diethyl-2-methylbenzene;2,5-diethyl-1,3,4-thiadiazole;2-(2-ethoxyethoxy)-1,4-diethylbenzene;1-[2-(2-ethoxyethoxy)ethoxy]-2,5-diethyl-4-methylbenzene;1,2,4-triethylbenzene;2,5,6-triethyl-1,3-benzothiazole;2,5,6-triethylisoindole.

Molecular Properties

Compound Name1,2-diethylbenzene;1,4-diethyl-2-methylbenzene;2,5-diethyl-1,3,4-thiadiazole;2-(2-ethoxyethoxy)-1,4-diethylbenzene;1-[2-(2-ethoxyethoxy)ethoxy]-2,5-diethyl-4-methylbenzene;1,2,4-triethylbenzene;2,5,6-triethyl-1,3-benzothiazole;2,5,6-triethylisoindole
PubChem CID158863754
Molecular FormulaC97H144N4O5S2
Molecular Weight1510.38 g/mol
Exact Mass1509.06
IUPAC Name1,2-diethylbenzene;1,4-diethyl-2-methylbenzene;2,5-diethyl-1,3,4-thiadiazole;2-(2-ethoxyethoxy)-1,4-diethylbenzene;1-[2-(2-ethoxyethoxy)ethoxy]-2,5-diethyl-4-methylbenzene;1,2,4-triethylbenzene;2,5,6-triethyl-1,3-benzothiazole;2,5,6-triethylisoindole
SMILESCCOCCOCCOc1cc(CC)c(C)cc1CC.CCOCCOc1cc(CC)ccc1CC.CCc1cc2cn(CC)cc2cc1CC.CCc1ccc(CC)c(C)c1.CCc1ccc(CC)c(CC)c1.CCc1ccccc1CC.CCc1nc2cc(CC)c(CC)cc2s1.CCc1nnc(CC)s1
InChIInChI=1S/C17H28O3.C14H19N.C14H22O2.C13H17NS.C12H18.C11H16.C10H14.C6H10N2S/c1-5-15-13-17(16(6-2)12-14(15)4)20-11-10-19-9-8-18-7-3;1-4-11-7-13-9-15(6-3)10-14(13)8-12(11)5-2;1-4-12-7-8-13(5-2)14(11-12)16-10-9-15-6-3;1-4-9-7-11-12(8-10(9)5-2)15-13(6-3)14-11;1-4-10-7-8-11(5-2)12(6-3)9-10;1-4-10-6-7-11(5-2)9(3)8-10;1-3-9-7-5-6-8-10(9)4-2;1-3-5-7-8-6(4-2)9-5/h12-13H,5-11H2,1-4H3;7-10H,4-6H2,1-3H3;7-8,11H,4-6,9-10H2,1-3H3;7-8H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3;6-8H,4-5H2,1-3H3;5-8H,3-4H2,1-2H3;3-4H2,1-2H3
InChIKeyJAYTWTYDMKCQKB-UHFFFAOYSA-N
XLogP25.52
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001510.38
LogP ≤ 525.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1,2-diethylbenzene;1,4-diethyl-2-methylbenzene;2,5-diethyl-1,3,4-thiadiazole;2-(2-ethoxyethoxy)-1,4-diethylbenzene;1-[2-(2-ethoxyethoxy)ethoxy]-2,5-diethyl-4-methylbenzene;1,2,4-triethylbenzene;2,5,6-triethyl-1,3-benzothiazole;2,5,6-triethylisoindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2-diethylbenzene;1,4-diethyl-2-methylbenzene;2,5-diethyl-1,3,4-thiadiazole;2-(2-ethoxyethoxy)-1,4-diethylbenzene;1-[2-(2-ethoxyethoxy)ethoxy]-2,5-diethyl-4-methylbenzene;1,2,4-triethylbenzene;2,5,6-triethyl-1,3-benzothiazole;2,5,6-triethylisoindole?
The IUPAC name of 1,2-diethylbenzene;1,4-diethyl-2-methylbenzene;2,5-diethyl-1,3,4-thiadiazole;2-(2-ethoxyethoxy)-1,4-diethylbenzene;1-[2-(2-ethoxyethoxy)ethoxy]-2,5-diethyl-4-methylbenzene;1,2,4-triethylbenzene;2,5,6-triethyl-1,3-benzothiazole;2,5,6-triethylisoindole (CID 158863754) is 1,2-diethylbenzene;1,4-diethyl-2-methylbenzene;2,5-diethyl-1,3,4-thiadiazole;2-(2-ethoxyethoxy)-1,4-diethylbenzene;1-[2-(2-ethoxyethoxy)ethoxy]-2,5-diethyl-4-methylbenzene;1,2,4-triethylbenzene;2,5,6-triethyl-1,3-benzothiazole;2,5,6-triethylisoindole.
What is the SMILES notation for 1,2-diethylbenzene;1,4-diethyl-2-methylbenzene;2,5-diethyl-1,3,4-thiadiazole;2-(2-ethoxyethoxy)-1,4-diethylbenzene;1-[2-(2-ethoxyethoxy)ethoxy]-2,5-diethyl-4-methylbenzene;1,2,4-triethylbenzene;2,5,6-triethyl-1,3-benzothiazole;2,5,6-triethylisoindole?
The canonical SMILES for 1,2-diethylbenzene;1,4-diethyl-2-methylbenzene;2,5-diethyl-1,3,4-thiadiazole;2-(2-ethoxyethoxy)-1,4-diethylbenzene;1-[2-(2-ethoxyethoxy)ethoxy]-2,5-diethyl-4-methylbenzene;1,2,4-triethylbenzene;2,5,6-triethyl-1,3-benzothiazole;2,5,6-triethylisoindole is CCOCCOCCOc1cc(CC)c(C)cc1CC.CCOCCOc1cc(CC)ccc1CC.CCc1cc2cn(CC)cc2cc1CC.CCc1ccc(CC)c(C)c1.CCc1ccc(CC)c(CC)c1.CCc1ccccc1CC.CCc1nc2cc(CC)c(CC)cc2s1.CCc1nnc(CC)s1.
What is the InChIKey of 1,2-diethylbenzene;1,4-diethyl-2-methylbenzene;2,5-diethyl-1,3,4-thiadiazole;2-(2-ethoxyethoxy)-1,4-diethylbenzene;1-[2-(2-ethoxyethoxy)ethoxy]-2,5-diethyl-4-methylbenzene;1,2,4-triethylbenzene;2,5,6-triethyl-1,3-benzothiazole;2,5,6-triethylisoindole?
The InChIKey is JAYTWTYDMKCQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3.C14H19N.C14H22O2.C13H17NS.C12H18.C11H16.C10H14.C6H10N2S/c1-5-15-13-17(16(6-2)12-14(15)4)20-11-10-19-9-8-18-7-3;1-4-11-7-13-9-15(6-3)10-14(13)8-12(11)5-2;1-4-12-7-8-13(5-2)14(11-12)16-10-9-15-6-3;1-4-9-7-11-12(8-10(9)5-2)15-13(6-3)14-11;1-4-10-7-8-11(5-2)12(6-3)9-10;1-4-10-6-7-11(5-2)9(3)8-10;1-3-9-7-5-6-8-10(9)4-2;1-3-5-7-8-6(4-2)9-5/h12-13H,5-11H2,1-4H3;7-10H,4-6H2,1-3H3;7-8,11H,4-6,9-10H2,1-3H3;7-8H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3;6-8H,4-5H2,1-3H3;5-8H,3-4H2,1-2H3;3-4H2,1-2H3.
What are the key properties of 1,2-diethylbenzene;1,4-diethyl-2-methylbenzene;2,5-diethyl-1,3,4-thiadiazole;2-(2-ethoxyethoxy)-1,4-diethylbenzene;1-[2-(2-ethoxyethoxy)ethoxy]-2,5-diethyl-4-methylbenzene;1,2,4-triethylbenzene;2,5,6-triethyl-1,3-benzothiazole;2,5,6-triethylisoindole?
1,2-diethylbenzene;1,4-diethyl-2-methylbenzene;2,5-diethyl-1,3,4-thiadiazole;2-(2-ethoxyethoxy)-1,4-diethylbenzene;1-[2-(2-ethoxyethoxy)ethoxy]-2,5-diethyl-4-methylbenzene;1,2,4-triethylbenzene;2,5,6-triethyl-1,3-benzothiazole;2,5,6-triethylisoindole has a molecular weight of 1510.38 g/mol, XLogP of 25.52, 32 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethylbenzene;1,4-diethyl-2-methylbenzene;2,5-diethyl-1,3,4-thiadiazole;2-(2-ethoxyethoxy)-1,4-diethylbenzene;1-[2-(2-ethoxyethoxy)ethoxy]-2,5-diethyl-4-methylbenzene;1,2,4-triethylbenzene;2,5,6-triethyl-1,3-benzothiazole;2,5,6-triethylisoindole is sourced from PubChem (CID 158863754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).