2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylic acid

C17H22O6S6 — CID 10649498

IUPAC2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylic acid
SMILESO=C(O)C1=CSC(=C2SC3=C(SCCOCCOCCOCCOCCS3)S2)S1
InChIInChI=1S/C17H22O6S6/c18-13(19)12-11-26-16(27-12)17-28-14-15(29-17)25-10-8-23-6-4-21-2-1-20-3-5-22-7-9-24-14/h11H,1-10H2,(H,18,19)
InChIKeyNJKMBWSESFWFLD-UHFFFAOYSA-N
MW514.76 g/mol
LogP4.67
Rot. Bonds1

About 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylic acid

2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylic acid (PubChem CID 10649498) has the molecular formula C17H22O6S6 and a molecular weight of 514.76 g/mol. Its IUPAC name is 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylic acid.

Molecular Properties

Compound Name2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylic acid
PubChem CID10649498
Molecular FormulaC17H22O6S6
Molecular Weight514.76 g/mol
Exact Mass513.97
IUPAC Name2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylic acid
SMILESO=C(O)C1=CSC(=C2SC3=C(SCCOCCOCCOCCOCCS3)S2)S1
InChIInChI=1S/C17H22O6S6/c18-13(19)12-11-26-16(27-12)17-28-14-15(29-17)25-10-8-23-6-4-21-2-1-20-3-5-22-7-9-24-14/h11H,1-10H2,(H,18,19)
InChIKeyNJKMBWSESFWFLD-UHFFFAOYSA-N
XLogP4.67
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.76
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylic acid 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
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

Frequently Asked Questions

What is the IUPAC name of 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylic acid?
The IUPAC name of 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylic acid (CID 10649498) is 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylic acid.
What is the SMILES notation for 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylic acid?
The canonical SMILES for 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylic acid is O=C(O)C1=CSC(=C2SC3=C(SCCOCCOCCOCCOCCS3)S2)S1.
What is the InChIKey of 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylic acid?
The InChIKey is NJKMBWSESFWFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6S6/c18-13(19)12-11-26-16(27-12)17-28-14-15(29-17)25-10-8-23-6-4-21-2-1-20-3-5-22-7-9-24-14/h11H,1-10H2,(H,18,19).
What are the key properties of 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylic acid?
2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylic acid has a molecular weight of 514.76 g/mol, XLogP of 4.67, 1 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylic acid is sourced from PubChem (CID 10649498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).