[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol

C44H80O2S6 — CID 101124964

IUPAC[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
SMILESCCCCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCCCC)SC(=C2SC(CO)=C(CO)S2)S1
InChIInChI=1S/C44H80O2S6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47-41-42(52-44(51-41)43-49-39(37-45)40(38-46)50-43)48-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46H,3-38H2,1-2H3
InChIKeyBWKRHQGZONEVQQ-UHFFFAOYSA-N
MW833.52 g/mol
LogP17.39
Rot. Bonds38

About [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol

[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol (PubChem CID 101124964) has the molecular formula C44H80O2S6 and a molecular weight of 833.52 g/mol. Its IUPAC name is [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol.

Molecular Properties

Compound Name[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
PubChem CID101124964
Molecular FormulaC44H80O2S6
Molecular Weight833.52 g/mol
Exact Mass832.45
IUPAC Name[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol
SMILESCCCCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCCCC)SC(=C2SC(CO)=C(CO)S2)S1
InChIInChI=1S/C44H80O2S6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47-41-42(52-44(51-41)43-49-39(37-45)40(38-46)50-43)48-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46H,3-38H2,1-2H3
InChIKeyBWKRHQGZONEVQQ-UHFFFAOYSA-N
XLogP17.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.52
LogP ≤ 517.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
The IUPAC name of [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol (CID 101124964) is [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol.
What is the SMILES notation for [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
The canonical SMILES for [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol is CCCCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCCCC)SC(=C2SC(CO)=C(CO)S2)S1.
What is the InChIKey of [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
The InChIKey is BWKRHQGZONEVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H80O2S6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47-41-42(52-44(51-41)43-49-39(37-45)40(38-46)50-43)48-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46H,3-38H2,1-2H3.
What are the key properties of [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol?
[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol has a molecular weight of 833.52 g/mol, XLogP of 17.39, 38 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiol-4-yl]methanol is sourced from PubChem (CID 101124964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).