2-ethylhexyl 4,6-dibromo-3-cyanothieno[2,3-c]thiophene-2-carboxylate

C16H17Br2NO2S2 — CID 102582505

IUPAC2-ethylhexyl 4,6-dibromo-3-cyanothieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCC(CC)COC(=O)c1sc2c(Br)sc(Br)c2c1C#N
InChIInChI=1S/C16H17Br2NO2S2/c1-3-5-6-9(4-2)8-21-16(20)12-10(7-19)11-13(22-12)15(18)23-14(11)17/h9H,3-6,8H2,1-2H3
InChIKeyZUOHBMCNGGWRSR-UHFFFAOYSA-N
MW479.26 g/mol
LogP6.73
Rot. Bonds7

About 2-ethylhexyl 4,6-dibromo-3-cyanothieno[2,3-c]thiophene-2-carboxylate

2-ethylhexyl 4,6-dibromo-3-cyanothieno[2,3-c]thiophene-2-carboxylate (PubChem CID 102582505) has the molecular formula C16H17Br2NO2S2 and a molecular weight of 479.26 g/mol. Its IUPAC name is 2-ethylhexyl 4,6-dibromo-3-cyanothieno[2,3-c]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-ethylhexyl 4,6-dibromo-3-cyanothieno[2,3-c]thiophene-2-carboxylate
PubChem CID102582505
Molecular FormulaC16H17Br2NO2S2
Molecular Weight479.26 g/mol
Exact Mass476.91
IUPAC Name2-ethylhexyl 4,6-dibromo-3-cyanothieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCC(CC)COC(=O)c1sc2c(Br)sc(Br)c2c1C#N
InChIInChI=1S/C16H17Br2NO2S2/c1-3-5-6-9(4-2)8-21-16(20)12-10(7-19)11-13(22-12)15(18)23-14(11)17/h9H,3-6,8H2,1-2H3
InChIKeyZUOHBMCNGGWRSR-UHFFFAOYSA-N
XLogP6.73
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.26
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-ethylhexyl] 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate
CID 124560462
2-ethylhexyl 2-amino-2-methylbutanoate
CID 79799240
2-ethylhexyl 5-amino-2-bromobenzoate
CID 63446887
2-ethylhexyl 2,2,4,4-tetramethylpentanoate
CID 88906717
acetic acid;2-ethylhexyl acetate
CID 159619780
bis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate
CID 20610367
2-ethylhexyl pyridine-2-carboxylate
CID 46198409
bis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate
CID 137368086
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-butyloctyl 2-bromo-5-[5-bromo-4-(2-butyloctoxycarbonyl)thiophen-2-yl]thiophene-3-carboxylate
CID 67042476

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4,6-dibromo-3-cyanothieno[2,3-c]thiophene-2-carboxylate?
The IUPAC name of 2-ethylhexyl 4,6-dibromo-3-cyanothieno[2,3-c]thiophene-2-carboxylate (CID 102582505) is 2-ethylhexyl 4,6-dibromo-3-cyanothieno[2,3-c]thiophene-2-carboxylate.
What is the SMILES notation for 2-ethylhexyl 4,6-dibromo-3-cyanothieno[2,3-c]thiophene-2-carboxylate?
The canonical SMILES for 2-ethylhexyl 4,6-dibromo-3-cyanothieno[2,3-c]thiophene-2-carboxylate is CCCCC(CC)COC(=O)c1sc2c(Br)sc(Br)c2c1C#N.
What is the InChIKey of 2-ethylhexyl 4,6-dibromo-3-cyanothieno[2,3-c]thiophene-2-carboxylate?
The InChIKey is ZUOHBMCNGGWRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NO2S2/c1-3-5-6-9(4-2)8-21-16(20)12-10(7-19)11-13(22-12)15(18)23-14(11)17/h9H,3-6,8H2,1-2H3.
What are the key properties of 2-ethylhexyl 4,6-dibromo-3-cyanothieno[2,3-c]thiophene-2-carboxylate?
2-ethylhexyl 4,6-dibromo-3-cyanothieno[2,3-c]thiophene-2-carboxylate has a molecular weight of 479.26 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4,6-dibromo-3-cyanothieno[2,3-c]thiophene-2-carboxylate is sourced from PubChem (CID 102582505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).