S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate

C24H46O6S17 — CID 58670532

IUPACS-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
SMILESO=C(CSCSCSCCS(=O)CSCSCSCSC(=O)CSCSCSCCS(=O)CSCCSCO)SCSCCSCO
InChIInChI=1S/C24H46O6S17/c25-11-31-1-3-33-19-44-23(27)9-37-15-40-14-35-6-8-47(30)22-43-18-41-17-42-20-45-24(28)10-38-16-39-13-34-5-7-46(29)21-36-4-2-32-12-26/h25-26H,1-22H2
InChIKeyDNDCRJLFZZJFNV-UHFFFAOYSA-N
MW975.76 g/mol
LogP8.01
Rot. Bonds38

About S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate

S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate (PubChem CID 58670532) has the molecular formula C24H46O6S17 and a molecular weight of 975.76 g/mol. Its IUPAC name is S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate.

Molecular Properties

Compound NameS-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
PubChem CID58670532
Molecular FormulaC24H46O6S17
Molecular Weight975.76 g/mol
Exact Mass973.85
IUPAC NameS-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
SMILESO=C(CSCSCSCCS(=O)CSCSCSCSC(=O)CSCSCSCCS(=O)CSCCSCO)SCSCCSCO
InChIInChI=1S/C24H46O6S17/c25-11-31-1-3-33-19-44-23(27)9-37-15-40-14-35-6-8-47(30)22-43-18-41-17-42-20-45-24(28)10-38-16-39-13-34-5-7-46(29)21-36-4-2-32-12-26/h25-26H,1-22H2
InChIKeyDNDCRJLFZZJFNV-UHFFFAOYSA-N
XLogP8.01
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.76
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

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-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
The IUPAC name of S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate (CID 58670532) is S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate.
What is the SMILES notation for S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
The canonical SMILES for S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate is O=C(CSCSCSCCS(=O)CSCSCSCSC(=O)CSCSCSCCS(=O)CSCCSCO)SCSCCSCO.
What is the InChIKey of S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
The InChIKey is DNDCRJLFZZJFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O6S17/c25-11-31-1-3-33-19-44-23(27)9-37-15-40-14-35-6-8-47(30)22-43-18-41-17-42-20-45-24(28)10-38-16-39-13-34-5-7-46(29)21-36-4-2-32-12-26/h25-26H,1-22H2.
What are the key properties of S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate?
S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate has a molecular weight of 975.76 g/mol, XLogP of 8.01, 38 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(hydroxymethylsulfanyl)ethylsulfanylmethyl] 2-[2-[[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate is sourced from PubChem (CID 58670532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).