[(2R)-2-ethylhexyl] 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate

C15H18Br2O2S2 — CID 124560462

IUPAC[(2R)-2-ethylhexyl] 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCC(CC)COC(=O)c1cc2c(Br)sc(Br)c2s1
InChIInChI=1S/C15H18Br2O2S2/c1-3-5-6-9(4-2)8-19-15(18)11-7-10-12(20-11)14(17)21-13(10)16/h7,9H,3-6,8H2,1-2H3
InChIKeyMNCFWGMXRWYWMN-UHFFFAOYSA-N
MW454.25 g/mol
LogP6.86
Rot. Bonds7

About [(2R)-2-ethylhexyl] 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate

[(2R)-2-ethylhexyl] 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate (PubChem CID 124560462) has the molecular formula C15H18Br2O2S2 and a molecular weight of 454.25 g/mol. Its IUPAC name is [(2R)-2-ethylhexyl] 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-2-ethylhexyl] 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate
PubChem CID124560462
Molecular FormulaC15H18Br2O2S2
Molecular Weight454.25 g/mol
Exact Mass451.91
IUPAC Name[(2R)-2-ethylhexyl] 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCC(CC)COC(=O)c1cc2c(Br)sc(Br)c2s1
InChIInChI=1S/C15H18Br2O2S2/c1-3-5-6-9(4-2)8-19-15(18)11-7-10-12(20-11)14(17)21-13(10)16/h7,9H,3-6,8H2,1-2H3
InChIKeyMNCFWGMXRWYWMN-UHFFFAOYSA-N
XLogP6.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.25
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)selenophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophene-2-carboxylate
CID 140876327
2-ethylhexyl 4,6-dibromo-3-cyanothieno[2,3-c]thiophene-2-carboxylate
CID 102582505
bis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate
CID 20610367
2-methylbutan-2-yl 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate
CID 91608848
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
2-ethylhexyl 5-amino-2-bromobenzoate
CID 63446887
2-butyloctyl 2-bromo-5-[5-bromo-4-(2-butyloctoxycarbonyl)thiophen-2-yl]thiophene-3-carboxylate
CID 67042476
bis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate
CID 137368086
2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671
2-ethylhexyl 6-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-(2-ethylhexoxycarbonyl)thieno[2,3-c]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 134599312
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
acetic acid;2-ethylhexyl acetate
CID 159619780

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-ethylhexyl] 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate?
The IUPAC name of [(2R)-2-ethylhexyl] 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate (CID 124560462) is [(2R)-2-ethylhexyl] 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate.
What is the SMILES notation for [(2R)-2-ethylhexyl] 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate?
The canonical SMILES for [(2R)-2-ethylhexyl] 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate is CCCCC(CC)COC(=O)c1cc2c(Br)sc(Br)c2s1.
What is the InChIKey of [(2R)-2-ethylhexyl] 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate?
The InChIKey is MNCFWGMXRWYWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Br2O2S2/c1-3-5-6-9(4-2)8-19-15(18)11-7-10-12(20-11)14(17)21-13(10)16/h7,9H,3-6,8H2,1-2H3.
What are the key properties of [(2R)-2-ethylhexyl] 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate?
[(2R)-2-ethylhexyl] 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate has a molecular weight of 454.25 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-ethylhexyl] 4,6-dibromothieno[2,3-c]thiophene-2-carboxylate is sourced from PubChem (CID 124560462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).