methyl 2-[[(2E)-5-hexadecylsulfanyl-2-[4-hexadecylsulfanyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]acetate

C44H76O4S8 — CID 15317069

IUPACmethyl 2-[[(2E)-5-hexadecylsulfanyl-2-[4-hexadecylsulfanyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]acetate
SMILESCCCCCCCCCCCCCCCCSC1=C(SCC(=O)OC)S/C(=C2\SC(SCCCCCCCCCCCCCCCC)=C(SCC(=O)OC)S2)S1
InChIInChI=1S/C44H76O4S8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49-39-41(51-35-37(45)47-3)55-43(53-39)44-54-40(42(56-44)52-36-38(46)48-4)50-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-36H2,1-4H3/b44-43+
InChIKeyAIVPONAPBXBLNM-VGFSZAGXSA-N
MW925.62 g/mol
LogP17.57
Rot. Bonds38

About methyl 2-[[(2E)-5-hexadecylsulfanyl-2-[4-hexadecylsulfanyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]acetate

methyl 2-[[(2E)-5-hexadecylsulfanyl-2-[4-hexadecylsulfanyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]acetate (PubChem CID 15317069) has the molecular formula C44H76O4S8 and a molecular weight of 925.62 g/mol. Its IUPAC name is methyl 2-[[(2E)-5-hexadecylsulfanyl-2-[4-hexadecylsulfanyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2E)-5-hexadecylsulfanyl-2-[4-hexadecylsulfanyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]acetate
PubChem CID15317069
Molecular FormulaC44H76O4S8
Molecular Weight925.62 g/mol
Exact Mass924.35
IUPAC Namemethyl 2-[[(2E)-5-hexadecylsulfanyl-2-[4-hexadecylsulfanyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]acetate
SMILESCCCCCCCCCCCCCCCCSC1=C(SCC(=O)OC)S/C(=C2\SC(SCCCCCCCCCCCCCCCC)=C(SCC(=O)OC)S2)S1
InChIInChI=1S/C44H76O4S8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49-39-41(51-35-37(45)47-3)55-43(53-39)44-54-40(42(56-44)52-36-38(46)48-4)50-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-36H2,1-4H3/b44-43+
InChIKeyAIVPONAPBXBLNM-VGFSZAGXSA-N
XLogP17.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds38
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.62
LogP ≤ 517.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2E)-5-hexadecylsulfanyl-2-[4-hexadecylsulfanyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2E)-5-hexadecylsulfanyl-2-[4-hexadecylsulfanyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[(2E)-5-hexadecylsulfanyl-2-[4-hexadecylsulfanyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]acetate (CID 15317069) is methyl 2-[[(2E)-5-hexadecylsulfanyl-2-[4-hexadecylsulfanyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[(2E)-5-hexadecylsulfanyl-2-[4-hexadecylsulfanyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[(2E)-5-hexadecylsulfanyl-2-[4-hexadecylsulfanyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]acetate is CCCCCCCCCCCCCCCCSC1=C(SCC(=O)OC)S/C(=C2\SC(SCCCCCCCCCCCCCCCC)=C(SCC(=O)OC)S2)S1.
What is the InChIKey of methyl 2-[[(2E)-5-hexadecylsulfanyl-2-[4-hexadecylsulfanyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]acetate?
The InChIKey is AIVPONAPBXBLNM-VGFSZAGXSA-N. The full InChI is InChI=1S/C44H76O4S8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49-39-41(51-35-37(45)47-3)55-43(53-39)44-54-40(42(56-44)52-36-38(46)48-4)50-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-36H2,1-4H3/b44-43+.
What are the key properties of methyl 2-[[(2E)-5-hexadecylsulfanyl-2-[4-hexadecylsulfanyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]acetate?
methyl 2-[[(2E)-5-hexadecylsulfanyl-2-[4-hexadecylsulfanyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]acetate has a molecular weight of 925.62 g/mol, XLogP of 17.57, 38 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2E)-5-hexadecylsulfanyl-2-[4-hexadecylsulfanyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]acetate is sourced from PubChem (CID 15317069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).