bis(2-ethylhexyl) 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate

C29H39BrO4S2 — CID 123498703

IUPACbis(2-ethylhexyl) 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate
SMILESCCCCC(CC)COC(=O)c1cc2c(Br)c3sc(C(=O)OCC(CC)CCCC)cc3c(C)c2s1
InChIInChI=1S/C29H39BrO4S2/c1-6-10-12-19(8-3)16-33-28(31)23-14-21-18(5)26-22(25(30)27(21)36-23)15-24(35-26)29(32)34-17-20(9-4)13-11-7-2/h14-15,19-20H,6-13,16-17H2,1-5H3
InChIKeySXGOGKLSXKMVEJ-UHFFFAOYSA-N
MW595.67 g/mol
LogP9.93
Rot. Bonds14

About bis(2-ethylhexyl) 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate

bis(2-ethylhexyl) 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate (PubChem CID 123498703) has the molecular formula C29H39BrO4S2 and a molecular weight of 595.67 g/mol. Its IUPAC name is bis(2-ethylhexyl) 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate
PubChem CID123498703
Molecular FormulaC29H39BrO4S2
Molecular Weight595.67 g/mol
Exact Mass594.15
IUPAC Namebis(2-ethylhexyl) 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate
SMILESCCCCC(CC)COC(=O)c1cc2c(Br)c3sc(C(=O)OCC(CC)CCCC)cc3c(C)c2s1
InChIInChI=1S/C29H39BrO4S2/c1-6-10-12-19(8-3)16-33-28(31)23-14-21-18(5)26-22(25(30)27(21)36-23)15-24(35-26)29(32)34-17-20(9-4)13-11-7-2/h14-15,19-20H,6-13,16-17H2,1-5H3
InChIKeySXGOGKLSXKMVEJ-UHFFFAOYSA-N
XLogP9.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate?
The IUPAC name of bis(2-ethylhexyl) 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate (CID 123498703) is bis(2-ethylhexyl) 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate.
What is the SMILES notation for bis(2-ethylhexyl) 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate?
The canonical SMILES for bis(2-ethylhexyl) 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate is CCCCC(CC)COC(=O)c1cc2c(Br)c3sc(C(=O)OCC(CC)CCCC)cc3c(C)c2s1.
What is the InChIKey of bis(2-ethylhexyl) 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate?
The InChIKey is SXGOGKLSXKMVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39BrO4S2/c1-6-10-12-19(8-3)16-33-28(31)23-14-21-18(5)26-22(25(30)27(21)36-23)15-24(35-26)29(32)34-17-20(9-4)13-11-7-2/h14-15,19-20H,6-13,16-17H2,1-5H3.
What are the key properties of bis(2-ethylhexyl) 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate?
bis(2-ethylhexyl) 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate has a molecular weight of 595.67 g/mol, XLogP of 9.93, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 4-bromo-8-methylthieno[2,3-f][1]benzothiole-2,6-dicarboxylate is sourced from PubChem (CID 123498703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).