dimethyl 2-(5,8,11,14,17-pentaoxa-2,20,22,24-tetrathiabicyclo[19.3.0]tetracos-1(21)-en-23-ylidene)-1,3-dithiole-4,5-dicarboxylate

C22H30O9S6 — CID 11802142

IUPACdimethyl 2-(5,8,11,14,17-pentaoxa-2,20,22,24-tetrathiabicyclo[19.3.0]tetracos-1(21)-en-23-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SCCOCCOCCOCCOCCOCCS3)S2)S1
InChIInChI=1S/C22H30O9S6/c1-25-17(23)15-16(18(24)26-2)35-21(34-15)22-36-19-20(37-22)33-14-12-31-10-8-29-6-4-27-3-5-28-7-9-30-11-13-32-19/h3-14H2,1-2H3
InChIKeyRKUHPTIOMIWJJE-UHFFFAOYSA-N
MW630.88 g/mol
LogP4.32
Rot. Bonds2

About dimethyl 2-(5,8,11,14,17-pentaoxa-2,20,22,24-tetrathiabicyclo[19.3.0]tetracos-1(21)-en-23-ylidene)-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-(5,8,11,14,17-pentaoxa-2,20,22,24-tetrathiabicyclo[19.3.0]tetracos-1(21)-en-23-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 11802142) has the molecular formula C22H30O9S6 and a molecular weight of 630.88 g/mol. Its IUPAC name is dimethyl 2-(5,8,11,14,17-pentaoxa-2,20,22,24-tetrathiabicyclo[19.3.0]tetracos-1(21)-en-23-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(5,8,11,14,17-pentaoxa-2,20,22,24-tetrathiabicyclo[19.3.0]tetracos-1(21)-en-23-ylidene)-1,3-dithiole-4,5-dicarboxylate
PubChem CID11802142
Molecular FormulaC22H30O9S6
Molecular Weight630.88 g/mol
Exact Mass630.02
IUPAC Namedimethyl 2-(5,8,11,14,17-pentaoxa-2,20,22,24-tetrathiabicyclo[19.3.0]tetracos-1(21)-en-23-ylidene)-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SCCOCCOCCOCCOCCOCCS3)S2)S1
InChIInChI=1S/C22H30O9S6/c1-25-17(23)15-16(18(24)26-2)35-21(34-15)22-36-19-20(37-22)33-14-12-31-10-8-29-6-4-27-3-5-28-7-9-30-11-13-32-19/h3-14H2,1-2H3
InChIKeyRKUHPTIOMIWJJE-UHFFFAOYSA-N
XLogP4.32
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.88
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze dimethyl 2-(5,8,11,14,17-pentaoxa-2,20,22,24-tetrathiabicyclo[19.3.0]tetracos-1(21)-en-23-ylidene)-1,3-dithiole-4,5-dicarboxylate with MolForge

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Related Compounds

Methyl 2,3-(3,6,9-trioxaundecane-1,11-diyldithio)-1,4,5,8-tetrathiafulvalene-6-carboxylate
CID 139076442
2,3-Bis(ethoxycarbonyl)tetrathiafulvalene
CID 589890
2-Methyl-6,7-bis(ethoxycarbonyl)tetrathiafulvalene
CID 621650
Dimethyl 2-[2-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-propan-2-ylsulfanylethanethioyl]disulfanyl]-1-propan-2-ylsulfanyl-2-sulfanylideneethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 10533178
Dimethyl 2-[4,5-bis(methylperoxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 59950321
Dimethyl 2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]-1,3-dithiole-4,5-dicarboxylate
CID 148067972
[5-(Acetyloxymethyl)-2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methyl acetate
CID 10323396
Dimethyl 2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 10578425
Methyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate
CID 10673736
2-(5,8,11,14-Tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4,5-dicarboxylic acid
CID 11800960
Dimethyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 11801493
Dimethyl 2-[2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 100916070

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(5,8,11,14,17-pentaoxa-2,20,22,24-tetrathiabicyclo[19.3.0]tetracos-1(21)-en-23-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(5,8,11,14,17-pentaoxa-2,20,22,24-tetrathiabicyclo[19.3.0]tetracos-1(21)-en-23-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 11802142) is dimethyl 2-(5,8,11,14,17-pentaoxa-2,20,22,24-tetrathiabicyclo[19.3.0]tetracos-1(21)-en-23-ylidene)-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(5,8,11,14,17-pentaoxa-2,20,22,24-tetrathiabicyclo[19.3.0]tetracos-1(21)-en-23-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(5,8,11,14,17-pentaoxa-2,20,22,24-tetrathiabicyclo[19.3.0]tetracos-1(21)-en-23-ylidene)-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SCCOCCOCCOCCOCCOCCS3)S2)S1.
What is the InChIKey of dimethyl 2-(5,8,11,14,17-pentaoxa-2,20,22,24-tetrathiabicyclo[19.3.0]tetracos-1(21)-en-23-ylidene)-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is RKUHPTIOMIWJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O9S6/c1-25-17(23)15-16(18(24)26-2)35-21(34-15)22-36-19-20(37-22)33-14-12-31-10-8-29-6-4-27-3-5-28-7-9-30-11-13-32-19/h3-14H2,1-2H3.
What are the key properties of dimethyl 2-(5,8,11,14,17-pentaoxa-2,20,22,24-tetrathiabicyclo[19.3.0]tetracos-1(21)-en-23-ylidene)-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-(5,8,11,14,17-pentaoxa-2,20,22,24-tetrathiabicyclo[19.3.0]tetracos-1(21)-en-23-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 630.88 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(5,8,11,14,17-pentaoxa-2,20,22,24-tetrathiabicyclo[19.3.0]tetracos-1(21)-en-23-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 11802142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).