S-(methylsulfanylmethyl) 2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate

C12H24O3S8 — CID 58670516

IUPACS-(methylsulfanylmethyl) 2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
SMILESCSCSC(=O)CSCSCSCSCCS(=O)CCSCO
InChIInChI=1S/C12H24O3S8/c1-16-8-22-12(14)6-19-10-21-11-20-9-18-3-5-23(15)4-2-17-7-13/h13H,2-11H2,1H3
InChIKeyGQQDZHWPDKJZEB-UHFFFAOYSA-N
MW472.86 g/mol
LogP3.80
Rot. Bonds17

About S-(methylsulfanylmethyl) 2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate

S-(methylsulfanylmethyl) 2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate (PubChem CID 58670516) has the molecular formula C12H24O3S8 and a molecular weight of 472.86 g/mol. Its IUPAC name is S-(methylsulfanylmethyl) 2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate.

Molecular Properties

Compound NameS-(methylsulfanylmethyl) 2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
PubChem CID58670516
Molecular FormulaC12H24O3S8
Molecular Weight472.86 g/mol
Exact Mass471.95
IUPAC NameS-(methylsulfanylmethyl) 2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
SMILESCSCSC(=O)CSCSCSCSCCS(=O)CCSCO
InChIInChI=1S/C12H24O3S8/c1-16-8-22-12(14)6-19-10-21-11-20-9-18-3-5-23(15)4-2-17-7-13/h13H,2-11H2,1H3
InChIKeyGQQDZHWPDKJZEB-UHFFFAOYSA-N
XLogP3.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.86
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
CID 58670502
S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylacetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate
CID 58670528
S-(methylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 58670530
S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 58670532
S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
CID 58670556
S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
CID 58670565
S-(2-hydroxyethylsulfanylmethyl) 2-[2-[2-[2-[[2-[2-[2-(2-hydroxyethylsulfanylmethylsulfinyl)ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
CID 58670606
S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
CID 58670618
S-(hydroxymethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfinyl)ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate
CID 58670620
S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate
CID 58670623
S-[2-[2-[2-[[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylmethylsulfanyl]ethylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanyl]ethanethioate
CID 58670625
S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate
CID 58670637

Frequently Asked Questions

What is the IUPAC name of S-(methylsulfanylmethyl) 2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
The IUPAC name of S-(methylsulfanylmethyl) 2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate (CID 58670516) is S-(methylsulfanylmethyl) 2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate.
What is the SMILES notation for S-(methylsulfanylmethyl) 2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
The canonical SMILES for S-(methylsulfanylmethyl) 2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate is CSCSC(=O)CSCSCSCSCCS(=O)CCSCO.
What is the InChIKey of S-(methylsulfanylmethyl) 2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
The InChIKey is GQQDZHWPDKJZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S8/c1-16-8-22-12(14)6-19-10-21-11-20-9-18-3-5-23(15)4-2-17-7-13/h13H,2-11H2,1H3.
What are the key properties of S-(methylsulfanylmethyl) 2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
S-(methylsulfanylmethyl) 2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate has a molecular weight of 472.86 g/mol, XLogP of 3.80, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-(methylsulfanylmethyl) 2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate is sourced from PubChem (CID 58670516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).