[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol

C46H82O2S8 — CID 101124956

About [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol

[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol (PubChem CID 101124956) has the molecular formula C46H82O2S8 and a molecular weight of 923.70 g/mol. Its IUPAC name is [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol.

Molecular Properties

• Compound Name: [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
• PubChem CID: 101124956
• Molecular Formula: C46H82O2S8
• Molecular Weight: 923.70 g/mol
• Exact Mass: 922.41
• IUPAC Name: [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol
• SMILES: CCCCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCCCC)SC(=C2SC3=C(S2)SC(CO)C(CO)S3)S1
• InChI: InChI=1S/C46H82O2S8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-41-42(50-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)54-45(53-41)46-55-43-44(56-46)52-40(38-48)39(37-47)51-43/h39-40,47-48H,3-38H2,1-2H3
• InChIKey: ZDTOYYZXBKEQMV-UHFFFAOYSA-N
• XLogP: 18.52
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.70
LogP ≤ 5	18.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol?

The IUPAC name of [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol (CID 101124956) is [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol.

What is the SMILES notation for [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol?

The canonical SMILES for [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol is CCCCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCCCC)SC(=C2SC3=C(S2)SC(CO)C(CO)S3)S1.

What is the InChIKey of [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol?

The InChIKey is ZDTOYYZXBKEQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H82O2S8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-41-42(50-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)54-45(53-41)46-55-43-44(56-46)52-40(38-48)39(37-47)51-43/h39-40,47-48H,3-38H2,1-2H3.

What are the key properties of [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol?

[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol has a molecular weight of 923.70 g/mol, XLogP of 18.52, 38 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-6-yl]methanol is sourced from PubChem (CID 101124956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).