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

C34H56O8S10 — CID 102184686

IUPACS-[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
SMILESCC(=O)SCCCCCCSC1=C(SCCCCCCSC(C)=O)SC(=C2SC(SCCOCCOCCO)=C(SCCOCCOCCO)S2)S1
InChIInChI=1S/C34H56O8S10/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/h35-36H,3-26H2,1-2H3
InChIKeyUMQALMAGQOKIHY-UHFFFAOYSA-N
MW913.48 g/mol
LogP9.99
Rot. Bonds34

About 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

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 (PubChem CID 102184686) has the molecular formula C34H56O8S10 and a molecular weight of 913.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[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
PubChem CID102184686
Molecular FormulaC34H56O8S10
Molecular Weight913.48 g/mol
Exact Mass912.12
IUPAC NameS-[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
SMILESCC(=O)SCCCCCCSC1=C(SCCCCCCSC(C)=O)SC(=C2SC(SCCOCCOCCO)=C(SCCOCCOCCO)S2)S1
InChIInChI=1S/C34H56O8S10/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/h35-36H,3-26H2,1-2H3
InChIKeyUMQALMAGQOKIHY-UHFFFAOYSA-N
XLogP9.99
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.48
LogP ≤ 59.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
S-[3-[2-(3-acetylsulfanylpropoxy)ethoxy]propyl] ethanethioate
CID 59345691
S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate
CID 132596097
methyl 2-[2-(11-acetylsulfanylundecoxy)ethoxy]acetate
CID 59422683
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
2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate
CID 91699049
2-[2-(2-dodecylsulfanylethoxy)ethoxy]ethanol
CID 100932601
2-[2-(2-heptylsulfanylethoxy)ethoxy]ethanol
CID 20788584

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)SCCCCCCSC1=C(SCCCCCCSC(C)=O)SC(=C2SC(SCCOCCOCCO)=C(SCCOCCOCCO)S2)S1.
What is the InChIKey of 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?
The InChIKey is UMQALMAGQOKIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56O8S10/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/h35-36H,3-26H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 913.48 g/mol, XLogP of 9.99, 34 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102184686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).