S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate

C18H34O6S11 — CID 58670623

IUPACS-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate
SMILESO=C(CSCCS(=O)CSCSC(=O)CSCCS(=O)CCSCSCO)SCCSCSCO
InChIInChI=1S/C18H34O6S11/c19-11-29-13-27-1-2-32-17(21)9-26-4-8-35(24)16-31-15-33-18(22)10-25-3-6-34(23)7-5-28-14-30-12-20/h19-20H,1-16H2
InChIKeyWIMFEUUIJPMFSK-UHFFFAOYSA-N
MW699.20 g/mol
LogP3.87
Rot. Bonds26

About S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate

S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate (PubChem CID 58670623) has the molecular formula C18H34O6S11 and a molecular weight of 699.20 g/mol. Its IUPAC name is S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate.

Molecular Properties

Compound NameS-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate
PubChem CID58670623
Molecular FormulaC18H34O6S11
Molecular Weight699.20 g/mol
Exact Mass697.93
IUPAC NameS-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate
SMILESO=C(CSCCS(=O)CSCSC(=O)CSCCS(=O)CCSCSCO)SCCSCSCO
InChIInChI=1S/C18H34O6S11/c19-11-29-13-27-1-2-32-17(21)9-26-4-8-35(24)16-31-15-33-18(22)10-25-3-6-34(23)7-5-28-14-30-12-20/h19-20H,1-16H2
InChIKeyWIMFEUUIJPMFSK-UHFFFAOYSA-N
XLogP3.87
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.20
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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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Frequently Asked Questions

What is the IUPAC name of S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate?
The IUPAC name of S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate (CID 58670623) is S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate.
What is the SMILES notation for S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate?
The canonical SMILES for S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate is O=C(CSCCS(=O)CSCSC(=O)CSCCS(=O)CCSCSCO)SCCSCSCO.
What is the InChIKey of S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate?
The InChIKey is WIMFEUUIJPMFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O6S11/c19-11-29-13-27-1-2-32-17(21)9-26-4-8-35(24)16-31-15-33-18(22)10-25-3-6-34(23)7-5-28-14-30-12-20/h19-20H,1-16H2.
What are the key properties of S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate?
S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate has a molecular weight of 699.20 g/mol, XLogP of 3.87, 26 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(hydroxymethylsulfanylmethylsulfanyl)ethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylsulfinyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfinyl]ethylsulfanyl]ethanethioate is sourced from PubChem (CID 58670623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).