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

C45H80OS8 — CID 102018158

IUPAC[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol
SMILESCCCCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCCCC)SC(=C2SC3=C(S2)SC(CO)CS3)S1
InChIInChI=1S/C45H80OS8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47-40-41(52-44(51-40)45-53-42-43(54-45)50-39(37-46)38-49-42)48-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39,46H,3-38H2,1-2H3
InChIKeyBFWVJOGCZOLUIU-UHFFFAOYSA-N
MW893.67 g/mol
LogP19.16
Rot. Bonds37

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

[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol (PubChem CID 102018158) has the molecular formula C45H80OS8 and a molecular weight of 893.67 g/mol. Its IUPAC name is [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol.

Molecular Properties

Compound Name[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol
PubChem CID102018158
Molecular FormulaC45H80OS8
Molecular Weight893.67 g/mol
Exact Mass892.40
IUPAC Name[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol
SMILESCCCCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCCCC)SC(=C2SC3=C(S2)SC(CO)CS3)S1
InChIInChI=1S/C45H80OS8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47-40-41(52-44(51-40)45-53-42-43(54-45)50-39(37-46)38-49-42)48-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39,46H,3-38H2,1-2H3
InChIKeyBFWVJOGCZOLUIU-UHFFFAOYSA-N
XLogP19.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.67
LogP ≤ 519.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

[2-[4,5-Bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol
CID 10984527
2-[[2-[4,5-Bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-hydroxyethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]ethanol
CID 15365181
[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

Frequently Asked Questions

What is the IUPAC name of [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol?
The IUPAC name of [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol (CID 102018158) is [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol.
What is the SMILES notation for [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol?
The canonical SMILES for [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol is CCCCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCCCC)SC(=C2SC3=C(S2)SC(CO)CS3)S1.
What is the InChIKey of [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol?
The InChIKey is BFWVJOGCZOLUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H80OS8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47-40-41(52-44(51-40)45-53-42-43(54-45)50-39(37-46)38-49-42)48-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39,46H,3-38H2,1-2H3.
What are the key properties of [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol?
[2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol has a molecular weight of 893.67 g/mol, XLogP of 19.16, 37 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-5-yl]methanol is sourced from PubChem (CID 102018158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).