2-[5-bromo-4-(2-ethylhexoxy)thiophen-2-yl]-5,5-dimethyl-1,3-dioxane

C18H29BrO3S — CID 166504606

IUPAC2-[5-bromo-4-(2-ethylhexoxy)thiophen-2-yl]-5,5-dimethyl-1,3-dioxane
SMILESCCCCC(CC)COc1cc(C2OCC(C)(C)CO2)sc1Br
InChIInChI=1S/C18H29BrO3S/c1-5-7-8-13(6-2)10-20-14-9-15(23-16(14)19)17-21-11-18(3,4)12-22-17/h9,13,17H,5-8,10-12H2,1-4H3
InChIKeyRGTUBASTVHXJOR-UHFFFAOYSA-N
MW405.40 g/mol
LogP6.18
Rot. Bonds8

About 2-[5-bromo-4-(2-ethylhexoxy)thiophen-2-yl]-5,5-dimethyl-1,3-dioxane

2-[5-bromo-4-(2-ethylhexoxy)thiophen-2-yl]-5,5-dimethyl-1,3-dioxane (PubChem CID 166504606) has the molecular formula C18H29BrO3S and a molecular weight of 405.40 g/mol. Its IUPAC name is 2-[5-bromo-4-(2-ethylhexoxy)thiophen-2-yl]-5,5-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-[5-bromo-4-(2-ethylhexoxy)thiophen-2-yl]-5,5-dimethyl-1,3-dioxane
PubChem CID166504606
Molecular FormulaC18H29BrO3S
Molecular Weight405.40 g/mol
Exact Mass404.10
IUPAC Name2-[5-bromo-4-(2-ethylhexoxy)thiophen-2-yl]-5,5-dimethyl-1,3-dioxane
SMILESCCCCC(CC)COc1cc(C2OCC(C)(C)CO2)sc1Br
InChIInChI=1S/C18H29BrO3S/c1-5-7-8-13(6-2)10-20-14-9-15(23-16(14)19)17-21-11-18(3,4)12-22-17/h9,13,17H,5-8,10-12H2,1-4H3
InChIKeyRGTUBASTVHXJOR-UHFFFAOYSA-N
XLogP6.18
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.40
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(diethoxyphosphorylmethyl)-2,5-bis(2-ethylhexoxy)phenyl]-5,5-dimethyl-1,3-dioxane
CID 102485454
1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
CID 71351015
4-bromo-2-[5-bromo-2-(2-ethylhexoxy)phenyl]-1-(2-ethylhexoxy)benzene
CID 169014033
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
3-bromo-2-(2-ethylhexoxy)-5-methylpyridine
CID 105368253
[3-bromo-4-(2-ethylhexoxy)phenyl]methanol
CID 63533684
2,5-bis[5-bromo-3-(2-ethylhexoxy)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 102360479
2-bromo-4-(2-ethylhexoxy)thiophene-3-carbaldehyde
CID 175514195
14,15-bis(2-ethylhexoxy)-4,9-dimethyl-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene
CID 90361979
3-(2-ethylhexoxy)-4-methylthiophene
CID 23049597
2-(2-ethylhexoxy)-4-methylaniline
CID 63404064
3-bromo-4-(2-ethylhexoxy)benzonitrile
CID 82797324

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-(2-ethylhexoxy)thiophen-2-yl]-5,5-dimethyl-1,3-dioxane?
The IUPAC name of 2-[5-bromo-4-(2-ethylhexoxy)thiophen-2-yl]-5,5-dimethyl-1,3-dioxane (CID 166504606) is 2-[5-bromo-4-(2-ethylhexoxy)thiophen-2-yl]-5,5-dimethyl-1,3-dioxane.
What is the SMILES notation for 2-[5-bromo-4-(2-ethylhexoxy)thiophen-2-yl]-5,5-dimethyl-1,3-dioxane?
The canonical SMILES for 2-[5-bromo-4-(2-ethylhexoxy)thiophen-2-yl]-5,5-dimethyl-1,3-dioxane is CCCCC(CC)COc1cc(C2OCC(C)(C)CO2)sc1Br.
What is the InChIKey of 2-[5-bromo-4-(2-ethylhexoxy)thiophen-2-yl]-5,5-dimethyl-1,3-dioxane?
The InChIKey is RGTUBASTVHXJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrO3S/c1-5-7-8-13(6-2)10-20-14-9-15(23-16(14)19)17-21-11-18(3,4)12-22-17/h9,13,17H,5-8,10-12H2,1-4H3.
What are the key properties of 2-[5-bromo-4-(2-ethylhexoxy)thiophen-2-yl]-5,5-dimethyl-1,3-dioxane?
2-[5-bromo-4-(2-ethylhexoxy)thiophen-2-yl]-5,5-dimethyl-1,3-dioxane has a molecular weight of 405.40 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-(2-ethylhexoxy)thiophen-2-yl]-5,5-dimethyl-1,3-dioxane is sourced from PubChem (CID 166504606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).