2-[[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol

C46H84O2S8 — CID 15365181

IUPAC2-[[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
SMILESCCCCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCCCC)SC(=C2SC(SCCO)=C(SCCO)S2)S1
InChIInChI=1S/C46H84O2S8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-49-41-42(54-45(53-41)46-55-43(51-39-35-47)44(56-46)52-40-36-48)50-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h47-48H,3-40H2,1-2H3
InChIKeyZLXYBRXSNNXYMJ-UHFFFAOYSA-N
MW925.71 g/mol
LogP18.77
Rot. Bonds42

About 2-[[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol

2-[[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol (PubChem CID 15365181) has the molecular formula C46H84O2S8 and a molecular weight of 925.71 g/mol. Its IUPAC name is 2-[[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name2-[[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
PubChem CID15365181
Molecular FormulaC46H84O2S8
Molecular Weight925.71 g/mol
Exact Mass924.42
IUPAC Name2-[[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
SMILESCCCCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCCCC)SC(=C2SC(SCCO)=C(SCCO)S2)S1
InChIInChI=1S/C46H84O2S8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-49-41-42(54-45(53-41)46-55-43(51-39-35-47)44(56-46)52-40-36-48)50-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h47-48H,3-40H2,1-2H3
InChIKeyZLXYBRXSNNXYMJ-UHFFFAOYSA-N
XLogP18.77
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds42
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.71
LogP ≤ 518.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol?
The IUPAC name of 2-[[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol (CID 15365181) is 2-[[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol.
What is the SMILES notation for 2-[[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol?
The canonical SMILES for 2-[[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol is CCCCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCCCC)SC(=C2SC(SCCO)=C(SCCO)S2)S1.
What is the InChIKey of 2-[[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol?
The InChIKey is ZLXYBRXSNNXYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H84O2S8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-49-41-42(54-45(53-41)46-55-43(51-39-35-47)44(56-46)52-40-36-48)50-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h47-48H,3-40H2,1-2H3.
What are the key properties of 2-[[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol?
2-[[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol has a molecular weight of 925.71 g/mol, XLogP of 18.77, 42 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol is sourced from PubChem (CID 15365181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).