S-(methylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate

C12H24O3S9 — CID 58670530

IUPACS-(methylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
SMILESCSCSC(=O)CSCSCSCSCCS(=O)CSCSCO
InChIInChI=1S/C12H24O3S9/c1-16-6-23-12(14)4-18-8-21-10-20-7-17-2-3-24(15)11-22-9-19-5-13/h13H,2-11H2,1H3
InChIKeyGUVNVUHILKIBJO-UHFFFAOYSA-N
MW504.92 g/mol
LogP4.45
Rot. Bonds18

About S-(methylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate

S-(methylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate (PubChem CID 58670530) has the molecular formula C12H24O3S9 and a molecular weight of 504.92 g/mol. Its IUPAC name is S-(methylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate.

Molecular Properties

Compound NameS-(methylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
PubChem CID58670530
Molecular FormulaC12H24O3S9
Molecular Weight504.92 g/mol
Exact Mass503.92
IUPAC NameS-(methylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
SMILESCSCSC(=O)CSCSCSCSCCS(=O)CSCSCO
InChIInChI=1S/C12H24O3S9/c1-16-6-23-12(14)4-18-8-21-10-20-7-17-2-3-24(15)11-22-9-19-5-13/h13H,2-11H2,1H3
InChIKeyGUVNVUHILKIBJO-UHFFFAOYSA-N
XLogP4.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.92
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

Analyze S-(methylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate with MolForge

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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-(methylsulfanylmethyl) 2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 58670516
S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylacetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate
CID 58670528
S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 58670532
S-(2-hydroxyethylsulfanylmethylsulfanylmethyl) 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethanethioate
CID 58670555
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
2-Hydroxyethylsulfanylmethylsulfanylmethyl 2-[2-(ethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate
CID 58670614
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-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
The IUPAC name of S-(methylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate (CID 58670530) is S-(methylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate.
What is the SMILES notation for S-(methylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
The canonical SMILES for S-(methylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate is CSCSC(=O)CSCSCSCSCCS(=O)CSCSCO.
What is the InChIKey of S-(methylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
The InChIKey is GUVNVUHILKIBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S9/c1-16-6-23-12(14)4-18-8-21-10-20-7-17-2-3-24(15)11-22-9-19-5-13/h13H,2-11H2,1H3.
What are the key properties of S-(methylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
S-(methylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate has a molecular weight of 504.92 g/mol, XLogP of 4.45, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-(methylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate is sourced from PubChem (CID 58670530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).