(21E)-1,5,12,16-tetrathiadispiro[5.4.511.106]hexacos-21-ene

C22H38S4 — CID 72734910

IUPAC(21E)-1,5,12,16-tetrathiadispiro[5.4.511.106]hexacos-21-ene
SMILESC1=C/CCCCC2(CCCCC3(CCCC/1)SCCCS3)SCCCS2
InChIInChI=1S/C22H38S4/c1-2-4-6-8-14-22(25-19-12-20-26-22)16-10-9-15-21(13-7-5-3-1)23-17-11-18-24-21/h1-2H,3-20H2/b2-1+
InChIKeyJVVMNFARDMIXSA-OWOJBTEDSA-N
MW430.81 g/mol
LogP8.37
Rot. Bonds

About (21E)-1,5,12,16-tetrathiadispiro[5.4.511.106]hexacos-21-ene

(21E)-1,5,12,16-tetrathiadispiro[5.4.511.106]hexacos-21-ene (PubChem CID 72734910) has the molecular formula C22H38S4 and a molecular weight of 430.81 g/mol. Its IUPAC name is (21E)-1,5,12,16-tetrathiadispiro[5.4.511.106]hexacos-21-ene.

Molecular Properties

Compound Name(21E)-1,5,12,16-tetrathiadispiro[5.4.511.106]hexacos-21-ene
PubChem CID72734910
Molecular FormulaC22H38S4
Molecular Weight430.81 g/mol
Exact Mass430.19
IUPAC Name(21E)-1,5,12,16-tetrathiadispiro[5.4.511.106]hexacos-21-ene
SMILESC1=C/CCCCC2(CCCCC3(CCCC/1)SCCCS3)SCCCS2
InChIInChI=1S/C22H38S4/c1-2-4-6-8-14-22(25-19-12-20-26-22)16-10-9-15-21(13-7-5-3-1)23-17-11-18-24-21/h1-2H,3-20H2/b2-1+
InChIKeyJVVMNFARDMIXSA-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 (21E)-1,5,12,16-tetrathiadispiro[5.4.511.106]hexacos-21-ene?
The IUPAC name of (21E)-1,5,12,16-tetrathiadispiro[5.4.511.106]hexacos-21-ene (CID 72734910) is (21E)-1,5,12,16-tetrathiadispiro[5.4.511.106]hexacos-21-ene.
What is the SMILES notation for (21E)-1,5,12,16-tetrathiadispiro[5.4.511.106]hexacos-21-ene?
The canonical SMILES for (21E)-1,5,12,16-tetrathiadispiro[5.4.511.106]hexacos-21-ene is C1=C/CCCCC2(CCCCC3(CCCC/1)SCCCS3)SCCCS2.
What is the InChIKey of (21E)-1,5,12,16-tetrathiadispiro[5.4.511.106]hexacos-21-ene?
The InChIKey is JVVMNFARDMIXSA-OWOJBTEDSA-N. The full InChI is InChI=1S/C22H38S4/c1-2-4-6-8-14-22(25-19-12-20-26-22)16-10-9-15-21(13-7-5-3-1)23-17-11-18-24-21/h1-2H,3-20H2/b2-1+.
What are the key properties of (21E)-1,5,12,16-tetrathiadispiro[5.4.511.106]hexacos-21-ene?
(21E)-1,5,12,16-tetrathiadispiro[5.4.511.106]hexacos-21-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 (21E)-1,5,12,16-tetrathiadispiro[5.4.511.106]hexacos-21-ene is sourced from PubChem (CID 72734910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).