5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene-20-thione

C13H20O4S5 — CID 15044106

IUPAC5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene-20-thione
SMILESS=c1sc2c(s1)SCCOCCOCCOCCOCCS2
InChIInChI=1S/C13H20O4S5/c18-13-21-11-12(22-13)20-10-8-17-6-4-15-2-1-14-3-5-16-7-9-19-11/h1-10H2
InChIKeyHAZMPMFFUAXFOY-UHFFFAOYSA-N
MW400.63 g/mol
LogP3.80
Rot. Bonds

About 5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene-20-thione

5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene-20-thione (PubChem CID 15044106) has the molecular formula C13H20O4S5 and a molecular weight of 400.63 g/mol. Its IUPAC name is 5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene-20-thione.

Molecular Properties

Compound Name5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene-20-thione
PubChem CID15044106
Molecular FormulaC13H20O4S5
Molecular Weight400.63 g/mol
Exact Mass400.00
IUPAC Name5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene-20-thione
SMILESS=c1sc2c(s1)SCCOCCOCCOCCOCCS2
InChIInChI=1S/C13H20O4S5/c18-13-21-11-12(22-13)20-10-8-17-6-4-15-2-1-14-3-5-16-7-9-19-11/h1-10H2
InChIKeyHAZMPMFFUAXFOY-UHFFFAOYSA-N
XLogP3.80
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.63
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene-20-thione with MolForge

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Related Compounds

5,17-dioxa-2,8,10,12,14,20,22,24-octathiatricyclo[19.3.0.09,13]tetracosa-1(21),9(13)-diene-11,23-dithione
CID 10347128
2-(1,3-dithiolan-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione
CID 177415678
(14Z)-1,4,7,10-tetraoxa-13,16-dithiacyclooctadec-14-ene-14,15-dicarbonitrile
CID 11078461
8,10-dimethyl-2,3,5,6-tetrahydrothieno[3,4-e][1,4,7]oxadithionine
CID 129198517
2-(5-sulfanylidene-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiole-5-thione
CID 59793312
dimethyl 6,9-dioxa-3,12,15,16-tetrathiabicyclo[12.1.1]hexadeca-1,13-diene-2,13-dicarbodithioate
CID 10874422
1,4,7,10-tetraoxa-13-thiacyclopentadecane
CID 12661564
1,4,7,13,16,19-hexaoxa-10,22-dithiacyclotetracosane
CID 520450
5,8,21,24-tetraoxa-2,11,18,27-tetrathiatricyclo[26.4.1.112,17]tetratriaconta-1(32),12,14,16,28,30-hexaene-33,34-dione
CID 15646298
1,4-dioxane
CID 161483686
neon;oxirane
CID 175793141
1,4-oxathiane
CID 157277006

Frequently Asked Questions

What is the IUPAC name of 5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene-20-thione?
The IUPAC name of 5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene-20-thione (CID 15044106) is 5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene-20-thione.
What is the SMILES notation for 5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene-20-thione?
The canonical SMILES for 5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene-20-thione is S=c1sc2c(s1)SCCOCCOCCOCCOCCS2.
What is the InChIKey of 5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene-20-thione?
The InChIKey is HAZMPMFFUAXFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S5/c18-13-21-11-12(22-13)20-10-8-17-6-4-15-2-1-14-3-5-16-7-9-19-11/h1-10H2.
What are the key properties of 5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene-20-thione?
5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene-20-thione has a molecular weight of 400.63 g/mol, XLogP of 3.80, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene-20-thione is sourced from PubChem (CID 15044106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).