methyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate

C41H72O3S6 — CID 102238404

IUPACmethyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate
SMILESCCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCC)SC(=C2SC(CO)=C(C(=O)OC)S2)S1
InChIInChI=1S/C41H72O3S6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45-38-39(50-41(49-38)40-47-35(34-42)36(48-40)37(43)44-3)46-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h42H,4-34H2,1-3H3
InChIKeyUZJQOYADFWZYOL-UHFFFAOYSA-N
MW805.43 g/mol
LogP16.01
Rot. Bonds34

About methyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate

methyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate (PubChem CID 102238404) has the molecular formula C41H72O3S6 and a molecular weight of 805.43 g/mol. Its IUPAC name is methyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate
PubChem CID102238404
Molecular FormulaC41H72O3S6
Molecular Weight805.43 g/mol
Exact Mass804.38
IUPAC Namemethyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate
SMILESCCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCC)SC(=C2SC(CO)=C(C(=O)OC)S2)S1
InChIInChI=1S/C41H72O3S6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45-38-39(50-41(49-38)40-47-35(34-42)36(48-40)37(43)44-3)46-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h42H,4-34H2,1-3H3
InChIKeyUZJQOYADFWZYOL-UHFFFAOYSA-N
XLogP16.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.43
LogP ≤ 516.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate with MolForge

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Related Compounds

Dimethyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 100978640
Methyl 2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate
CID 101124963
Dimethyl 2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101124965
2-[4,5-Bis(decylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylic acid
CID 101663332
Dimethyl 2-[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 102275433

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate?
The IUPAC name of methyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate (CID 102238404) is methyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate.
What is the SMILES notation for methyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate?
The canonical SMILES for methyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate is CCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCC)SC(=C2SC(CO)=C(C(=O)OC)S2)S1.
What is the InChIKey of methyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate?
The InChIKey is UZJQOYADFWZYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H72O3S6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45-38-39(50-41(49-38)40-47-35(34-42)36(48-40)37(43)44-3)46-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h42H,4-34H2,1-3H3.
What are the key properties of methyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate?
methyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate has a molecular weight of 805.43 g/mol, XLogP of 16.01, 34 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 102238404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).