1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;tris(4-butan-2-ylphenol);tris(5-[(4-butan-2-ylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione)

C97H134N6O6S9 — CID 158361381

IUPAC1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;tris(4-butan-2-ylphenol);tris(5-[(4-butan-2-ylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione)
SMILESCCC(C)c1ccc(CSc2n[nH]c(=S)s2)cc1.CCC(C)c1ccc(CSc2n[nH]c(=S)s2)cc1.CCC(C)c1ccc(CSc2n[nH]c(=S)s2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1.CCOC(C)Oc1ccc(C(C)CC)cc1
InChIInChI=1S/C14H22O2.C14H22O.3C13H16N2S3.3C10H14O/c1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2;1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;3*1-3-9(2)11-6-4-10(5-7-11)8-17-13-15-14-12(16)18-13;3*1-3-8(2)9-4-6-10(11)7-5-9/h7-12H,5-6H2,1-4H3;7-11H,6H2,1-5H3;3*4-7,9H,3,8H2,1-2H3,(H,14,16);3*4-8,11H,3H2,1-2H3
InChIKeyGTMXEBGYQKIGFN-UHFFFAOYSA-N
MW1768.78 g/mol
LogP32.08
Rot. Bonds30

About 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;tris(4-butan-2-ylphenol);tris(5-[(4-butan-2-ylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione)

1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;tris(4-butan-2-ylphenol);tris(5-[(4-butan-2-ylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione) (PubChem CID 158361381) has the molecular formula C97H134N6O6S9 and a molecular weight of 1768.78 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;tris(4-butan-2-ylphenol);tris(5-[(4-butan-2-ylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione).

Molecular Properties

Compound Name1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;tris(4-butan-2-ylphenol);tris(5-[(4-butan-2-ylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione)
PubChem CID158361381
Molecular FormulaC97H134N6O6S9
Molecular Weight1768.78 g/mol
Exact Mass1766.79
IUPAC Name1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;tris(4-butan-2-ylphenol);tris(5-[(4-butan-2-ylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione)
SMILESCCC(C)c1ccc(CSc2n[nH]c(=S)s2)cc1.CCC(C)c1ccc(CSc2n[nH]c(=S)s2)cc1.CCC(C)c1ccc(CSc2n[nH]c(=S)s2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1.CCOC(C)Oc1ccc(C(C)CC)cc1
InChIInChI=1S/C14H22O2.C14H22O.3C13H16N2S3.3C10H14O/c1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2;1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;3*1-3-9(2)11-6-4-10(5-7-11)8-17-13-15-14-12(16)18-13;3*1-3-8(2)9-4-6-10(11)7-5-9/h7-12H,5-6H2,1-4H3;7-11H,6H2,1-5H3;3*4-7,9H,3,8H2,1-2H3,(H,14,16);3*4-8,11H,3H2,1-2H3
InChIKeyGTMXEBGYQKIGFN-UHFFFAOYSA-N
XLogP32.08
TPSA174.42 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001768.78
LogP ≤ 532.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;tris(4-butan-2-ylphenol);tris(5-[(4-butan-2-ylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione) with MolForge

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Related Compounds

1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate
CID 91394144
4-[4-[4-(1-ethoxyethoxy)phenyl]hexan-2-yl]phenol
CID 23556512
4-[[4-(1-ethoxyethoxy)phenyl]methyl]phenol
CID 23546598
tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate
CID 22088342
butan-2-ylbenzene;2,2-dimethylbutanoic acid;5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 159156031
1-butan-2-yl-4-(1-ethoxypropoxy)benzene;1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol
CID 91131838
2-butan-2-yl-6-(1-ethoxyethoxy)naphthalene;2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;tert-butyl 6-butan-2-ylnaphthalene-2-carboxylate
CID 162061271
2-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3-benzothiazole
CID 59651448
1-butan-2-yl-4-[1-[2-(4-methoxyphenyl)ethoxy]ethoxy]benzene
CID 58079015
1-butan-2-yl-4-[1-[2-(4-pentan-3-ylphenyl)ethoxy]ethoxy]benzene
CID 145055463
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-(ethoxymethoxy)benzene;1-(1-ethoxyethoxy)-4-(2-methylbutan-2-yl)benzene
CID 162232854
1,4-bis(1-ethoxyethoxy)benzene
CID 10934047

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;tris(4-butan-2-ylphenol);tris(5-[(4-butan-2-ylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione)?
The IUPAC name of 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;tris(4-butan-2-ylphenol);tris(5-[(4-butan-2-ylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione) (CID 158361381) is 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;tris(4-butan-2-ylphenol);tris(5-[(4-butan-2-ylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione).
What is the SMILES notation for 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;tris(4-butan-2-ylphenol);tris(5-[(4-butan-2-ylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione)?
The canonical SMILES for 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;tris(4-butan-2-ylphenol);tris(5-[(4-butan-2-ylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione) is CCC(C)c1ccc(CSc2n[nH]c(=S)s2)cc1.CCC(C)c1ccc(CSc2n[nH]c(=S)s2)cc1.CCC(C)c1ccc(CSc2n[nH]c(=S)s2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1.CCOC(C)Oc1ccc(C(C)CC)cc1.
What is the InChIKey of 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;tris(4-butan-2-ylphenol);tris(5-[(4-butan-2-ylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione)?
The InChIKey is GTMXEBGYQKIGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2.C14H22O.3C13H16N2S3.3C10H14O/c1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2;1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;3*1-3-9(2)11-6-4-10(5-7-11)8-17-13-15-14-12(16)18-13;3*1-3-8(2)9-4-6-10(11)7-5-9/h7-12H,5-6H2,1-4H3;7-11H,6H2,1-5H3;3*4-7,9H,3,8H2,1-2H3,(H,14,16);3*4-8,11H,3H2,1-2H3.
What are the key properties of 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;tris(4-butan-2-ylphenol);tris(5-[(4-butan-2-ylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione)?
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;tris(4-butan-2-ylphenol);tris(5-[(4-butan-2-ylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione) has a molecular weight of 1768.78 g/mol, XLogP of 32.08, 30 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;tris(4-butan-2-ylphenol);tris(5-[(4-butan-2-ylphenyl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione) is sourced from PubChem (CID 158361381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).