S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate

C22H42O7S16 — CID 59488273

IUPACS-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
SMILESO=C(CSCSCSCCOOCSCSCSCSC(=O)CSCSCSCCS(=O)CSCSCO)SCSCSCO
InChIInChI=1S/C22H42O7S16/c23-7-34-14-40-18-43-21(25)5-32-12-37-10-30-2-1-28-29-9-36-16-39-17-41-19-44-22(26)6-33-13-38-11-31-3-4-45(27)20-42-15-35-8-24/h23-24H,1-20H2
InChIKeyCCTLOFGJPPVHAG-UHFFFAOYSA-N
MW931.64 g/mol
LogP8.12
Rot. Bonds37

About S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate

S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate (PubChem CID 59488273) has the molecular formula C22H42O7S16 and a molecular weight of 931.64 g/mol. Its IUPAC name is S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate.

Molecular Properties

Compound NameS-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
PubChem CID59488273
Molecular FormulaC22H42O7S16
Molecular Weight931.64 g/mol
Exact Mass929.85
IUPAC NameS-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
SMILESO=C(CSCSCSCCOOCSCSCSCSC(=O)CSCSCSCCS(=O)CSCSCO)SCSCSCO
InChIInChI=1S/C22H42O7S16/c23-7-34-14-40-18-43-21(25)5-32-12-37-10-30-2-1-28-29-9-36-16-39-17-41-19-44-22(26)6-33-13-38-11-31-3-4-45(27)20-42-15-35-8-24/h23-24H,1-20H2
InChIKeyCCTLOFGJPPVHAG-UHFFFAOYSA-N
XLogP8.12
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.64
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate with MolForge

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Related Compounds

hydroxymethylsulfanylmethyl 2-[2-[[2-[2-(hydroxymethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetate
CID 59488438
2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]acetate
CID 58671298
S-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 59488459
S-[2-[2-[2-[[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylmethylsulfanyl]ethylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanyl]ethanethioate
CID 58670625
S-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylethylsulfinylmethylsulfanyl]ethylsulfanylmethyl] 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanyl]ethanethioate
CID 58671042
S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfanyl)-2-oxoethyl]sulfanylacetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate
CID 59488184
3-hydroxypropyl 2-[2-[[2-[[2-(3-hydroxypropoxy)-2-oxoethyl]sulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetate
CID 59488444
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
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
hydroxymethylsulfanylmethylsulfanylmethyl 2-[2-[[2-[[2-(hydroxymethylsulfanylmethylsulfanylmethoxy)-2-oxoethyl]sulfanylmethylsulfanyl]acetyl]oxymethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanyl]acetate
CID 59488181

Frequently Asked Questions

What is the IUPAC name of S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
The IUPAC name of S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate (CID 59488273) is S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate.
What is the SMILES notation for S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
The canonical SMILES for S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate is O=C(CSCSCSCCOOCSCSCSCSC(=O)CSCSCSCCS(=O)CSCSCO)SCSCSCO.
What is the InChIKey of S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
The InChIKey is CCTLOFGJPPVHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O7S16/c23-7-34-14-40-18-43-21(25)5-32-12-37-10-30-2-1-28-29-9-36-16-39-17-41-19-44-22(26)6-33-13-38-11-31-3-4-45(27)20-42-15-35-8-24/h23-24H,1-20H2.
What are the key properties of S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate has a molecular weight of 931.64 g/mol, XLogP of 8.12, 37 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate is sourced from PubChem (CID 59488273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).