(20E)-1,5,11,15-tetrathiadispiro[5.3.510.116]hexacos-20-ene

C22H38S4 — CID 72734909

IUPAC(20E)-1,5,11,15-tetrathiadispiro[5.3.510.116]hexacos-20-ene
SMILESC1=C/CCCCC2(CCCC3(CCCCC/1)SCCCS3)SCCCS2
InChIInChI=1S/C22H38S4/c1-2-4-6-8-13-21(23-17-11-18-24-21)15-10-16-22(14-9-7-5-3-1)25-19-12-20-26-22/h1-2H,3-20H2/b2-1+
InChIKeyXPGZHHHWIINCMI-OWOJBTEDSA-N
MW430.81 g/mol
LogP8.37
Rot. Bonds

About (20E)-1,5,11,15-tetrathiadispiro[5.3.510.116]hexacos-20-ene

(20E)-1,5,11,15-tetrathiadispiro[5.3.510.116]hexacos-20-ene (PubChem CID 72734909) has the molecular formula C22H38S4 and a molecular weight of 430.81 g/mol. Its IUPAC name is (20E)-1,5,11,15-tetrathiadispiro[5.3.510.116]hexacos-20-ene.

Molecular Properties

Compound Name(20E)-1,5,11,15-tetrathiadispiro[5.3.510.116]hexacos-20-ene
PubChem CID72734909
Molecular FormulaC22H38S4
Molecular Weight430.81 g/mol
Exact Mass430.19
IUPAC Name(20E)-1,5,11,15-tetrathiadispiro[5.3.510.116]hexacos-20-ene
SMILESC1=C/CCCCC2(CCCC3(CCCCC/1)SCCCS3)SCCCS2
InChIInChI=1S/C22H38S4/c1-2-4-6-8-13-21(23-17-11-18-24-21)15-10-16-22(14-9-7-5-3-1)25-19-12-20-26-22/h1-2H,3-20H2/b2-1+
InChIKeyXPGZHHHWIINCMI-OWOJBTEDSA-N
XLogP8.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.81
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (20E)-1,5,11,15-tetrathiadispiro[5.3.510.116]hexacos-20-ene?
The IUPAC name of (20E)-1,5,11,15-tetrathiadispiro[5.3.510.116]hexacos-20-ene (CID 72734909) is (20E)-1,5,11,15-tetrathiadispiro[5.3.510.116]hexacos-20-ene.
What is the SMILES notation for (20E)-1,5,11,15-tetrathiadispiro[5.3.510.116]hexacos-20-ene?
The canonical SMILES for (20E)-1,5,11,15-tetrathiadispiro[5.3.510.116]hexacos-20-ene is C1=C/CCCCC2(CCCC3(CCCCC/1)SCCCS3)SCCCS2.
What is the InChIKey of (20E)-1,5,11,15-tetrathiadispiro[5.3.510.116]hexacos-20-ene?
The InChIKey is XPGZHHHWIINCMI-OWOJBTEDSA-N. The full InChI is InChI=1S/C22H38S4/c1-2-4-6-8-13-21(23-17-11-18-24-21)15-10-16-22(14-9-7-5-3-1)25-19-12-20-26-22/h1-2H,3-20H2/b2-1+.
What are the key properties of (20E)-1,5,11,15-tetrathiadispiro[5.3.510.116]hexacos-20-ene?
(20E)-1,5,11,15-tetrathiadispiro[5.3.510.116]hexacos-20-ene has a molecular weight of 430.81 g/mol, XLogP of 8.37, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (20E)-1,5,11,15-tetrathiadispiro[5.3.510.116]hexacos-20-ene is sourced from PubChem (CID 72734909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).