methyl 2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-dithiole-4-carboxylate

C16H20O5S6 — CID 139076442

IUPACmethyl 2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=CSC(=C2SC3=C(SCCOCCOCCOCCS3)S2)S1
InChIInChI=1S/C16H20O5S6/c1-18-12(17)11-10-24-15(25-11)16-26-13-14(27-16)23-9-7-21-5-3-19-2-4-20-6-8-22-13/h10H,2-9H2,1H3
InChIKeyCRWCFRDRIHKUIE-UHFFFAOYSA-N
MW484.73 g/mol
LogP4.74
Rot. Bonds1

About methyl 2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-dithiole-4-carboxylate

methyl 2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-dithiole-4-carboxylate (PubChem CID 139076442) has the molecular formula C16H20O5S6 and a molecular weight of 484.73 g/mol. Its IUPAC name is methyl 2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-dithiole-4-carboxylate
PubChem CID139076442
Molecular FormulaC16H20O5S6
Molecular Weight484.73 g/mol
Exact Mass483.96
IUPAC Namemethyl 2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-dithiole-4-carboxylate
SMILESCOC(=O)C1=CSC(=C2SC3=C(SCCOCCOCCOCCS3)S2)S1
InChIInChI=1S/C16H20O5S6/c1-18-12(17)11-10-24-15(25-11)16-26-13-14(27-16)23-9-7-21-5-3-19-2-4-20-6-8-22-13/h10H,2-9H2,1H3
InChIKeyCRWCFRDRIHKUIE-UHFFFAOYSA-N
XLogP4.74
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.73
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl 2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-dithiole-4-carboxylate with MolForge

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Related Compounds

2-Methyl-6(7)-ethoxycarbonyltetrathiafulvalene
CID 5377608
methyl (2E)-2-(4-methoxycarbonyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
CID 11809381
Ethyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
CID 12349099
1-[1-[2-[1-(1-Prop-2-enoyloxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethyl prop-2-enoate
CID 17817414
[2-[2-[[4-(Prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
CID 22602077
[2-[2-[[4-(Prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]propan-2-ylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
CID 22602150
[2-[1-[[4-(Prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]ethylsulfanylmethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
CID 22602243
[2-[1-[1-[4-(Prop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiolan-4-yl]methyl prop-2-enoate
CID 22602277
[5-Methyl-2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate
CID 141049391
[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-[2-[2-[4-methyl-5-(prop-2-enoyloxymethyl)-1,3-dithiol-2-yl]ethylsulfanylmethylsulfanyl]ethyl]-1,3-dithiol-4-yl]methyl prop-2-enoate
CID 141049431

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-dithiole-4-carboxylate?
The IUPAC name of methyl 2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-dithiole-4-carboxylate (CID 139076442) is methyl 2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-dithiole-4-carboxylate.
What is the SMILES notation for methyl 2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-dithiole-4-carboxylate?
The canonical SMILES for methyl 2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-dithiole-4-carboxylate is COC(=O)C1=CSC(=C2SC3=C(SCCOCCOCCOCCS3)S2)S1.
What is the InChIKey of methyl 2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-dithiole-4-carboxylate?
The InChIKey is CRWCFRDRIHKUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5S6/c1-18-12(17)11-10-24-15(25-11)16-26-13-14(27-16)23-9-7-21-5-3-19-2-4-20-6-8-22-13/h10H,2-9H2,1H3.
What are the key properties of methyl 2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-dithiole-4-carboxylate?
methyl 2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-dithiole-4-carboxylate has a molecular weight of 484.73 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 139076442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).