S-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanyl]ethanethioate

C18H34O6S12 — CID 58671042

IUPACS-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanyl]ethanethioate
SMILESO=C(CSCCS(=O)CSCSCO)SCSCCSCS(=O)CCSCC(=O)SCSCSCO
InChIInChI=1S/C18H34O6S12/c19-9-29-11-31-14-34-18(22)8-25-3-5-35(23)15-28-2-1-27-13-33-17(21)7-26-4-6-36(24)16-32-12-30-10-20/h19-20H,1-16H2
InChIKeyXRNUGAUFMZWDCO-UHFFFAOYSA-N
MW731.27 g/mol
LogP4.51
Rot. Bonds27

About S-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanyl]ethanethioate

S-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanyl]ethanethioate (PubChem CID 58671042) has the molecular formula C18H34O6S12 and a molecular weight of 731.27 g/mol. Its IUPAC name is S-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanyl]ethanethioate.

Molecular Properties

Compound NameS-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanyl]ethanethioate
PubChem CID58671042
Molecular FormulaC18H34O6S12
Molecular Weight731.27 g/mol
Exact Mass729.90
IUPAC NameS-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanyl]ethanethioate
SMILESO=C(CSCCS(=O)CSCSCO)SCSCCSCS(=O)CCSCC(=O)SCSCSCO
InChIInChI=1S/C18H34O6S12/c19-9-29-11-31-14-34-18(22)8-25-3-5-35(23)15-28-2-1-27-13-33-17(21)7-26-4-6-36(24)16-32-12-30-10-20/h19-20H,1-16H2
InChIKeyXRNUGAUFMZWDCO-UHFFFAOYSA-N
XLogP4.51
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.27
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylacetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate
CID 59488184
S-[2-[2-[2-[[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylmethylsulfanyl]ethylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanyl]ethanethioate
CID 58670625
S-[2-[2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]ethanethioate
CID 59488115
S-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 59488459
S-(3-hydroxypropyl) 2-[2-[2-[2-[[2-[2-[2-(3-hydroxypropylsulfanyl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
CID 58671339
S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 59488273
S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 58670520
S-(3-hydroxypropyl) 2-[2-[[2-[2-(3-hydroxypropylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate
CID 58671200
2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]acetate
CID 58671298
S-(2-hydroxyethyl) 2-[2-[[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 58671322
S-(2-hydroxyethyl) 2-[2-[[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate
CID 58670889
3-hydroxypropyl 2-[2-[[2-[[2-(3-hydroxypropoxy)-2-oxoethyl]sulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetate
CID 59488444

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanyl]ethanethioate?
The IUPAC name of S-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanyl]ethanethioate (CID 58671042) is S-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanyl]ethanethioate.
What is the SMILES notation for S-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanyl]ethanethioate?
The canonical SMILES for S-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanyl]ethanethioate is O=C(CSCCS(=O)CSCSCO)SCSCCSCS(=O)CCSCC(=O)SCSCSCO.
What is the InChIKey of S-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanyl]ethanethioate?
The InChIKey is XRNUGAUFMZWDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O6S12/c19-9-29-11-31-14-34-18(22)8-25-3-5-35(23)15-28-2-1-27-13-33-17(21)7-26-4-6-36(24)16-32-12-30-10-20/h19-20H,1-16H2.
What are the key properties of S-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanyl]ethanethioate?
S-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanyl]ethanethioate has a molecular weight of 731.27 g/mol, XLogP of 4.51, 27 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanyl]ethanethioate is sourced from PubChem (CID 58671042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).