13,14-bis(12-sulfanyldodecyl)hexacos-13-ene-1,26-dithiol

C50H100S4 — CID 88834818

IUPAC13,14-bis(12-sulfanyldodecyl)hexacos-13-ene-1,26-dithiol
SMILESSCCCCCCCCCCCCC(CCCCCCCCCCCCS)=C(CCCCCCCCCCCCS)CCCCCCCCCCCCS
InChIInChI=1S/C50H100S4/c51-45-37-29-21-13-5-1-9-17-25-33-41-49(42-34-26-18-10-2-6-14-22-30-38-46-52)50(43-35-27-19-11-3-7-15-23-31-39-47-53)44-36-28-20-12-4-8-16-24-32-40-48-54/h51-54H,1-48H2
InChIKeyKGRMYXCHOUEZDX-UHFFFAOYSA-N
MW829.62 g/mol
LogP19.17
Rot. Bonds48

About 13,14-bis(12-sulfanyldodecyl)hexacos-13-ene-1,26-dithiol

13,14-bis(12-sulfanyldodecyl)hexacos-13-ene-1,26-dithiol (PubChem CID 88834818) has the molecular formula C50H100S4 and a molecular weight of 829.62 g/mol. Its IUPAC name is 13,14-bis(12-sulfanyldodecyl)hexacos-13-ene-1,26-dithiol.

Molecular Properties

Compound Name13,14-bis(12-sulfanyldodecyl)hexacos-13-ene-1,26-dithiol
PubChem CID88834818
Molecular FormulaC50H100S4
Molecular Weight829.62 g/mol
Exact Mass828.67
IUPAC Name13,14-bis(12-sulfanyldodecyl)hexacos-13-ene-1,26-dithiol
SMILESSCCCCCCCCCCCCC(CCCCCCCCCCCCS)=C(CCCCCCCCCCCCS)CCCCCCCCCCCCS
InChIInChI=1S/C50H100S4/c51-45-37-29-21-13-5-1-9-17-25-33-41-49(42-34-26-18-10-2-6-14-22-30-38-46-52)50(43-35-27-19-11-3-7-15-23-31-39-47-53)44-36-28-20-12-4-8-16-24-32-40-48-54/h51-54H,1-48H2
InChIKeyKGRMYXCHOUEZDX-UHFFFAOYSA-N
XLogP19.17
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds48
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.62
LogP ≤ 519.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13,14-bis(12-sulfanyldodecyl)hexacos-13-ene-1,26-dithiol?
The IUPAC name of 13,14-bis(12-sulfanyldodecyl)hexacos-13-ene-1,26-dithiol (CID 88834818) is 13,14-bis(12-sulfanyldodecyl)hexacos-13-ene-1,26-dithiol.
What is the SMILES notation for 13,14-bis(12-sulfanyldodecyl)hexacos-13-ene-1,26-dithiol?
The canonical SMILES for 13,14-bis(12-sulfanyldodecyl)hexacos-13-ene-1,26-dithiol is SCCCCCCCCCCCCC(CCCCCCCCCCCCS)=C(CCCCCCCCCCCCS)CCCCCCCCCCCCS.
What is the InChIKey of 13,14-bis(12-sulfanyldodecyl)hexacos-13-ene-1,26-dithiol?
The InChIKey is KGRMYXCHOUEZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H100S4/c51-45-37-29-21-13-5-1-9-17-25-33-41-49(42-34-26-18-10-2-6-14-22-30-38-46-52)50(43-35-27-19-11-3-7-15-23-31-39-47-53)44-36-28-20-12-4-8-16-24-32-40-48-54/h51-54H,1-48H2.
What are the key properties of 13,14-bis(12-sulfanyldodecyl)hexacos-13-ene-1,26-dithiol?
13,14-bis(12-sulfanyldodecyl)hexacos-13-ene-1,26-dithiol has a molecular weight of 829.62 g/mol, XLogP of 19.17, 48 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14-bis(12-sulfanyldodecyl)hexacos-13-ene-1,26-dithiol is sourced from PubChem (CID 88834818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).