diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate

C14H12O4S3 — CID 11290764

IUPACdiethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
SMILESCCOC(=O)c1cc2sc3cc(C(=O)OCC)sc3c2s1
InChIInChI=1S/C14H12O4S3/c1-3-17-13(15)9-5-7-11(20-9)12-8(19-7)6-10(21-12)14(16)18-4-2/h5-6H,3-4H2,1-2H3
InChIKeySXBIAKZMSXMKTA-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.53
Rot. Bonds4

About diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate

diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate (PubChem CID 11290764) has the molecular formula C14H12O4S3 and a molecular weight of 340.45 g/mol. Its IUPAC name is diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
PubChem CID11290764
Molecular FormulaC14H12O4S3
Molecular Weight340.45 g/mol
Exact Mass339.99
IUPAC Namediethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
SMILESCCOC(=O)c1cc2sc3cc(C(=O)OCC)sc3c2s1
InChIInChI=1S/C14H12O4S3/c1-3-17-13(15)9-5-7-11(20-9)12-8(19-7)6-10(21-12)14(16)18-4-2/h5-6H,3-4H2,1-2H3
InChIKeySXBIAKZMSXMKTA-UHFFFAOYSA-N
XLogP4.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate with MolForge

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Related Compounds

ethyl thieno[3,2-b][1]benzothiole-2-carboxylate
CID 56691109
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
diethyl 5-aminothiophene-2,4-dicarboxylate
CID 4082907
diethyl thieno[2,3-b]thiophene-2,5-dicarboxylate
CID 11033401
ethyl 5,6,7-trimethyl-1-benzothiophene-2-carboxylate
CID 158313823
ethyl 4-amino-5-methylthiophene-2-carboxylate
CID 61310193
ethyl 4-hydroxy-5-methylthiophene-2-carboxylate
CID 588232
ethyl 7-bromo-1-benzothiophene-2-carboxylate
CID 71695295
diethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11558576
ethyl 5-bromothieno[2,3-b]thiophene-2-carboxylate
CID 133055284
ethyl 4,5,6,7-tetrakis(4-methylphenyl)-1-benzothiophene-2-carboxylate
CID 11124615
ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate
CID 14770247

Frequently Asked Questions

What is the IUPAC name of diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate?
The IUPAC name of diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate (CID 11290764) is diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate.
What is the SMILES notation for diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate?
The canonical SMILES for diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate is CCOC(=O)c1cc2sc3cc(C(=O)OCC)sc3c2s1.
What is the InChIKey of diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate?
The InChIKey is SXBIAKZMSXMKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S3/c1-3-17-13(15)9-5-7-11(20-9)12-8(19-7)6-10(21-12)14(16)18-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate?
diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate has a molecular weight of 340.45 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate is sourced from PubChem (CID 11290764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).