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

C18H24O6S6 — CID 10673736

IUPACmethyl 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
SMILESCOC(=O)C1=CSC(=C2SC3=C(SCCOCCOCCOCCOCCS3)S2)S1
InChIInChI=1S/C18H24O6S6/c1-20-14(19)13-12-27-17(28-13)18-29-15-16(30-18)26-11-9-24-7-5-22-3-2-21-4-6-23-8-10-25-15/h12H,2-11H2,1H3
InChIKeyCNUVQRSQKJQQBF-UHFFFAOYSA-N
MW528.79 g/mol
LogP4.76
Rot. Bonds1

About 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

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 (PubChem CID 10673736) has the molecular formula C18H24O6S6 and a molecular weight of 528.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID10673736
Molecular FormulaC18H24O6S6
Molecular Weight528.79 g/mol
Exact Mass527.99
IUPAC Namemethyl 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
SMILESCOC(=O)C1=CSC(=C2SC3=C(SCCOCCOCCOCCOCCS3)S2)S1
InChIInChI=1S/C18H24O6S6/c1-20-14(19)13-12-27-17(28-13)18-29-15-16(30-18)26-11-9-24-7-5-22-3-2-21-4-6-23-8-10-25-15/h12H,2-11H2,1H3
InChIKeyCNUVQRSQKJQQBF-UHFFFAOYSA-N
XLogP4.76
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.79
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=CSC(=C2SC3=C(SCCOCCOCCOCCOCCS3)S2)S1.
What is the InChIKey of 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?
The InChIKey is CNUVQRSQKJQQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6S6/c1-20-14(19)13-12-27-17(28-13)18-29-15-16(30-18)26-11-9-24-7-5-22-3-2-21-4-6-23-8-10-25-15/h12H,2-11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 528.79 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10673736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).