2-[2-[2-[[2-[4,5-bis(6-acetylsulfanylhexylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate

C34H54O8S10-2 — CID 102184685

IUPAC2-[2-[2-[[2-[4,5-bis(6-acetylsulfanylhexylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate
SMILESCC(=O)SCCCCCCSC1=C(SCCCCCCSC(C)=O)SC(=C2SC(SCCOCCOCC[O-])=C(SCCOCCOCC[O-])S2)S1
InChIInChI=1S/C34H54O8S10/c1-27(37)43-21-7-3-5-9-23-45-29-30(46-24-10-6-4-8-22-44-28(2)38)50-33(49-29)34-51-31(47-25-19-41-17-15-39-13-11-35)32(52-34)48-26-20-42-18-16-40-14-12-36/h3-26H2,1-2H3/q-2
InChIKeyBPLOBKZVQNWCIF-UHFFFAOYSA-N
MW911.47 g/mol
LogP8.73
Rot. Bonds34

About 2-[2-[2-[[2-[4,5-bis(6-acetylsulfanylhexylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate

2-[2-[2-[[2-[4,5-bis(6-acetylsulfanylhexylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate (PubChem CID 102184685) has the molecular formula C34H54O8S10-2 and a molecular weight of 911.47 g/mol. Its IUPAC name is 2-[2-[2-[[2-[4,5-bis(6-acetylsulfanylhexylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate.

Molecular Properties

Compound Name2-[2-[2-[[2-[4,5-bis(6-acetylsulfanylhexylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate
PubChem CID102184685
Molecular FormulaC34H54O8S10-2
Molecular Weight911.47 g/mol
Exact Mass910.10
IUPAC Name2-[2-[2-[[2-[4,5-bis(6-acetylsulfanylhexylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate
SMILESCC(=O)SCCCCCCSC1=C(SCCCCCCSC(C)=O)SC(=C2SC(SCCOCCOCC[O-])=C(SCCOCCOCC[O-])S2)S1
InChIInChI=1S/C34H54O8S10/c1-27(37)43-21-7-3-5-9-23-45-29-30(46-24-10-6-4-8-22-44-28(2)38)50-33(49-29)34-51-31(47-25-19-41-17-15-39-13-11-35)32(52-34)48-26-20-42-18-16-40-14-12-36/h3-26H2,1-2H3/q-2
InChIKeyBPLOBKZVQNWCIF-UHFFFAOYSA-N
XLogP8.73
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.47
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[[2-[4,5-bis(6-acetylsulfanylhexylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate with MolForge

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Related Compounds

S-[6-[[5-(6-acetylsulfanylhexylsulfanyl)-2-[4,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]hexyl] ethanethioate
CID 102184686
2-[2-[2-[[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate
CID 102184672
S-[3-[2-(3-acetylsulfanylpropoxy)ethoxy]propyl] ethanethioate
CID 59345691
S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate
CID 132596097
2-[4,5-bis(hexadecylsulfanyl)-1,3-dithiol-2-ylidene]-4,5-bis(hexadecylsulfanyl)-1,3-dithiole
CID 4231435
methyl 2-[2-(11-acetylsulfanylundecoxy)ethoxy]acetate
CID 59422683
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
S-[6-[2-[5-(6-acetylsulfanylhexyl)-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]hexyl] ethanethioate
CID 102458687
2,5-bis[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiole
CID 15198189
S-[2-(2-ethoxyethoxy)ethyl] ethanethioate
CID 10607788
S-[2-[2-(2-aminoethoxy)ethoxy]ethyl] ethanethioate
CID 118123191
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 100910542

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[2-[4,5-bis(6-acetylsulfanylhexylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate?
The IUPAC name of 2-[2-[2-[[2-[4,5-bis(6-acetylsulfanylhexylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate (CID 102184685) is 2-[2-[2-[[2-[4,5-bis(6-acetylsulfanylhexylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate.
What is the SMILES notation for 2-[2-[2-[[2-[4,5-bis(6-acetylsulfanylhexylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate?
The canonical SMILES for 2-[2-[2-[[2-[4,5-bis(6-acetylsulfanylhexylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate is CC(=O)SCCCCCCSC1=C(SCCCCCCSC(C)=O)SC(=C2SC(SCCOCCOCC[O-])=C(SCCOCCOCC[O-])S2)S1.
What is the InChIKey of 2-[2-[2-[[2-[4,5-bis(6-acetylsulfanylhexylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate?
The InChIKey is BPLOBKZVQNWCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O8S10/c1-27(37)43-21-7-3-5-9-23-45-29-30(46-24-10-6-4-8-22-44-28(2)38)50-33(49-29)34-51-31(47-25-19-41-17-15-39-13-11-35)32(52-34)48-26-20-42-18-16-40-14-12-36/h3-26H2,1-2H3/q-2.
What are the key properties of 2-[2-[2-[[2-[4,5-bis(6-acetylsulfanylhexylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate?
2-[2-[2-[[2-[4,5-bis(6-acetylsulfanylhexylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate has a molecular weight of 911.47 g/mol, XLogP of 8.73, 34 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[2-[4,5-bis(6-acetylsulfanylhexylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate is sourced from PubChem (CID 102184685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).