3-(3-hexan-3-yloxy-2,6-dimethylphenyl)-2-[3-(3-hexan-3-yloxy-2,6-dimethylphenyl)thiophen-2-yl]thiophene

C36H46O2S2 — CID 162715165

IUPAC3-(3-hexan-3-yloxy-2,6-dimethylphenyl)-2-[3-(3-hexan-3-yloxy-2,6-dimethylphenyl)thiophen-2-yl]thiophene
SMILESCCCC(CC)Oc1ccc(C)c(-c2ccsc2-c2sccc2-c2c(C)ccc(OC(CC)CCC)c2C)c1C
InChIInChI=1S/C36H46O2S2/c1-9-13-27(11-3)37-31-17-15-23(5)33(25(31)7)29-19-21-39-35(29)36-30(20-22-40-36)34-24(6)16-18-32(26(34)8)38-28(12-4)14-10-2/h15-22,27-28H,9-14H2,1-8H3
InChIKeyZTKAWKAWYOLFEI-UHFFFAOYSA-N
MW574.90 g/mol
LogP11.96
Rot. Bonds13

About 3-(3-hexan-3-yloxy-2,6-dimethylphenyl)-2-[3-(3-hexan-3-yloxy-2,6-dimethylphenyl)thiophen-2-yl]thiophene

3-(3-hexan-3-yloxy-2,6-dimethylphenyl)-2-[3-(3-hexan-3-yloxy-2,6-dimethylphenyl)thiophen-2-yl]thiophene (PubChem CID 162715165) has the molecular formula C36H46O2S2 and a molecular weight of 574.90 g/mol. Its IUPAC name is 3-(3-hexan-3-yloxy-2,6-dimethylphenyl)-2-[3-(3-hexan-3-yloxy-2,6-dimethylphenyl)thiophen-2-yl]thiophene.

Molecular Properties

Compound Name3-(3-hexan-3-yloxy-2,6-dimethylphenyl)-2-[3-(3-hexan-3-yloxy-2,6-dimethylphenyl)thiophen-2-yl]thiophene
PubChem CID162715165
Molecular FormulaC36H46O2S2
Molecular Weight574.90 g/mol
Exact Mass574.29
IUPAC Name3-(3-hexan-3-yloxy-2,6-dimethylphenyl)-2-[3-(3-hexan-3-yloxy-2,6-dimethylphenyl)thiophen-2-yl]thiophene
SMILESCCCC(CC)Oc1ccc(C)c(-c2ccsc2-c2sccc2-c2c(C)ccc(OC(CC)CCC)c2C)c1C
InChIInChI=1S/C36H46O2S2/c1-9-13-27(11-3)37-31-17-15-23(5)33(25(31)7)29-19-21-39-35(29)36-30(20-22-40-36)34-24(6)16-18-32(26(34)8)38-28(12-4)14-10-2/h15-22,27-28H,9-14H2,1-8H3
InChIKeyZTKAWKAWYOLFEI-UHFFFAOYSA-N
XLogP11.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.90
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 143062754
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1,2-dimethyl-3-pentan-3-yloxybenzene
CID 103432359
(1S)-2-methyl-1-(3-methylthiophen-2-yl)butan-1-amine;hydrochloride
CID 171222735
1-bromo-2-hexan-3-yloxybenzene
CID 66986707
2-[(3R)-heptan-3-yl]oxy-5-methylaniline
CID 40788232
2-(5-bromo-2-methylphenoxy)pentan-1-amine
CID 107286173
2-(2,3-dimethylphenoxy)-N-methylpentan-1-amine
CID 83044503
2-(4-tert-butyl-2-methylphenoxy)-N-propylpentan-1-amine
CID 83049912
(1R)-1-(3-methylthiophen-2-yl)pentan-1-amine
CID 55276293
3-methyl-2-pentan-2-ylthiophene
CID 59774172

Frequently Asked Questions

What is the IUPAC name of 3-(3-hexan-3-yloxy-2,6-dimethylphenyl)-2-[3-(3-hexan-3-yloxy-2,6-dimethylphenyl)thiophen-2-yl]thiophene?
The IUPAC name of 3-(3-hexan-3-yloxy-2,6-dimethylphenyl)-2-[3-(3-hexan-3-yloxy-2,6-dimethylphenyl)thiophen-2-yl]thiophene (CID 162715165) is 3-(3-hexan-3-yloxy-2,6-dimethylphenyl)-2-[3-(3-hexan-3-yloxy-2,6-dimethylphenyl)thiophen-2-yl]thiophene.
What is the SMILES notation for 3-(3-hexan-3-yloxy-2,6-dimethylphenyl)-2-[3-(3-hexan-3-yloxy-2,6-dimethylphenyl)thiophen-2-yl]thiophene?
The canonical SMILES for 3-(3-hexan-3-yloxy-2,6-dimethylphenyl)-2-[3-(3-hexan-3-yloxy-2,6-dimethylphenyl)thiophen-2-yl]thiophene is CCCC(CC)Oc1ccc(C)c(-c2ccsc2-c2sccc2-c2c(C)ccc(OC(CC)CCC)c2C)c1C.
What is the InChIKey of 3-(3-hexan-3-yloxy-2,6-dimethylphenyl)-2-[3-(3-hexan-3-yloxy-2,6-dimethylphenyl)thiophen-2-yl]thiophene?
The InChIKey is ZTKAWKAWYOLFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O2S2/c1-9-13-27(11-3)37-31-17-15-23(5)33(25(31)7)29-19-21-39-35(29)36-30(20-22-40-36)34-24(6)16-18-32(26(34)8)38-28(12-4)14-10-2/h15-22,27-28H,9-14H2,1-8H3.
What are the key properties of 3-(3-hexan-3-yloxy-2,6-dimethylphenyl)-2-[3-(3-hexan-3-yloxy-2,6-dimethylphenyl)thiophen-2-yl]thiophene?
3-(3-hexan-3-yloxy-2,6-dimethylphenyl)-2-[3-(3-hexan-3-yloxy-2,6-dimethylphenyl)thiophen-2-yl]thiophene has a molecular weight of 574.90 g/mol, XLogP of 11.96, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hexan-3-yloxy-2,6-dimethylphenyl)-2-[3-(3-hexan-3-yloxy-2,6-dimethylphenyl)thiophen-2-yl]thiophene is sourced from PubChem (CID 162715165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).