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

C18H22O7S6 — CID 10578425

IUPACdimethyl 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
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SCCOCCOCCOCCS3)S2)S1
InChIInChI=1S/C18H22O7S6/c1-21-13(19)11-12(14(20)22-2)29-17(28-11)18-30-15-16(31-18)27-10-8-25-6-4-23-3-5-24-7-9-26-15/h3-10H2,1-2H3
InChIKeyOSBZMUWGKZFRBG-UHFFFAOYSA-N
MW542.77 g/mol
LogP4.29
Rot. Bonds2

About 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

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 (PubChem CID 10578425) has the molecular formula C18H22O7S6 and a molecular weight of 542.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 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
PubChem CID10578425
Molecular FormulaC18H22O7S6
Molecular Weight542.77 g/mol
Exact Mass541.97
IUPAC Namedimethyl 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
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SCCOCCOCCOCCS3)S2)S1
InChIInChI=1S/C18H22O7S6/c1-21-13(19)11-12(14(20)22-2)29-17(28-11)18-30-15-16(31-18)27-10-8-25-6-4-23-3-5-24-7-9-26-15/h3-10H2,1-2H3
InChIKeyOSBZMUWGKZFRBG-UHFFFAOYSA-N
XLogP4.29
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 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 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
2,6(7)-Dimethyl-3-ethoxycarbonyltetrathiafulvalene
CID 5373695
[5-Methyl-2-[2-[[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate
CID 141049392
[5-Methyl-2-[[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanylmethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate
CID 141049410
[5-Methyl-2-[1-[[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate
CID 141049463
[5-Methyl-2-[2-[[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]methylsulfanyl]propan-2-ylsulfanylmethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate
CID 141049580
[5-(Acetyloxymethyl)-2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methyl acetate
CID 10323396
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(SCCOCCOCCOCCS3)S2)S1.
What is the InChIKey of 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?
The InChIKey is OSBZMUWGKZFRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O7S6/c1-21-13(19)11-12(14(20)22-2)29-17(28-11)18-30-15-16(31-18)27-10-8-25-6-4-23-3-5-24-7-9-26-15/h3-10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 542.77 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10578425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).