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

C45H80O3S6 — CID 101124963

IUPACmethyl 2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate
SMILESCCCCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCCCC)SC(=C2SC(CO)=C(C(=O)OC)S2)S1
InChIInChI=1S/C45H80O3S6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-49-42-43(54-45(53-42)44-51-39(38-46)40(52-44)41(47)48-3)50-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h46H,4-38H2,1-3H3
InChIKeyMRSAVDPSSLGPQK-UHFFFAOYSA-N
MW861.53 g/mol
LogP17.57
Rot. Bonds38

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

methyl 2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate (PubChem CID 101124963) has the molecular formula C45H80O3S6 and a molecular weight of 861.53 g/mol. Its IUPAC name is methyl 2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate
PubChem CID101124963
Molecular FormulaC45H80O3S6
Molecular Weight861.53 g/mol
Exact Mass860.44
IUPAC Namemethyl 2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate
SMILESCCCCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCCCC)SC(=C2SC(CO)=C(C(=O)OC)S2)S1
InChIInChI=1S/C45H80O3S6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-49-42-43(54-45(53-42)44-51-39(38-46)40(52-44)41(47)48-3)50-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h46H,4-38H2,1-3H3
InChIKeyMRSAVDPSSLGPQK-UHFFFAOYSA-N
XLogP17.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds38
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.53
LogP ≤ 517.57
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(octadecylsulfanyl)-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
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
Methyl 2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate
CID 102238404
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(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate?
The IUPAC name of methyl 2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate (CID 101124963) is methyl 2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate.
What is the SMILES notation for methyl 2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate?
The canonical SMILES for methyl 2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate is CCCCCCCCCCCCCCCCCCSC1=C(SCCCCCCCCCCCCCCCCCC)SC(=C2SC(CO)=C(C(=O)OC)S2)S1.
What is the InChIKey of methyl 2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate?
The InChIKey is MRSAVDPSSLGPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H80O3S6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-49-42-43(54-45(53-42)44-51-39(38-46)40(52-44)41(47)48-3)50-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h46H,4-38H2,1-3H3.
What are the key properties of methyl 2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate?
methyl 2-[4,5-bis(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate has a molecular weight of 861.53 g/mol, XLogP of 17.57, 38 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(octadecylsulfanyl)-1,3-dithiol-2-ylidene]-5-(hydroxymethyl)-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 101124963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).