diethyl (2Z,5Z)-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene-3,5-dicarboxylate

C17H18O4S — CID 102394069

IUPACdiethyl (2Z,5Z)-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene-3,5-dicarboxylate
SMILESCCOC(=O)/C1=C/C2=CC=CC=C(/C=C(/C(=O)OCC)S1)C2
InChIInChI=1S/C17H18O4S/c1-3-20-16(18)14-10-12-7-5-6-8-13(9-12)11-15(22-14)17(19)21-4-2/h5-8,10-11H,3-4,9H2,1-2H3/b14-10-,15-11-
InChIKeyKHMWBOIHIGODIX-HYQBVQLESA-N
MW318.39 g/mol
LogP3.44
Rot. Bonds4

About diethyl (2Z,5Z)-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene-3,5-dicarboxylate

diethyl (2Z,5Z)-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene-3,5-dicarboxylate (PubChem CID 102394069) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is diethyl (2Z,5Z)-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (2Z,5Z)-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene-3,5-dicarboxylate
PubChem CID102394069
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Namediethyl (2Z,5Z)-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene-3,5-dicarboxylate
SMILESCCOC(=O)/C1=C/C2=CC=CC=C(/C=C(/C(=O)OCC)S1)C2
InChIInChI=1S/C17H18O4S/c1-3-20-16(18)14-10-12-7-5-6-8-13(9-12)11-15(22-14)17(19)21-4-2/h5-8,10-11H,3-4,9H2,1-2H3/b14-10-,15-11-
InChIKeyKHMWBOIHIGODIX-HYQBVQLESA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze diethyl (2Z,5Z)-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene-3,5-dicarboxylate with MolForge

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Related Compounds

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ethyl 2-aminocyclopropene-1-carboxylate
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ethyl 2-methylthieno[2,3-d][1]benzothiepine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of diethyl (2Z,5Z)-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene-3,5-dicarboxylate?
The IUPAC name of diethyl (2Z,5Z)-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene-3,5-dicarboxylate (CID 102394069) is diethyl (2Z,5Z)-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene-3,5-dicarboxylate.
What is the SMILES notation for diethyl (2Z,5Z)-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene-3,5-dicarboxylate?
The canonical SMILES for diethyl (2Z,5Z)-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene-3,5-dicarboxylate is CCOC(=O)/C1=C/C2=CC=CC=C(/C=C(/C(=O)OCC)S1)C2.
What is the InChIKey of diethyl (2Z,5Z)-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene-3,5-dicarboxylate?
The InChIKey is KHMWBOIHIGODIX-HYQBVQLESA-N. The full InChI is InChI=1S/C17H18O4S/c1-3-20-16(18)14-10-12-7-5-6-8-13(9-12)11-15(22-14)17(19)21-4-2/h5-8,10-11H,3-4,9H2,1-2H3/b14-10-,15-11-.
What are the key properties of diethyl (2Z,5Z)-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene-3,5-dicarboxylate?
diethyl (2Z,5Z)-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene-3,5-dicarboxylate has a molecular weight of 318.39 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2Z,5Z)-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene-3,5-dicarboxylate is sourced from PubChem (CID 102394069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).