S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate

C22H42O6S12 — CID 58670618

IUPACS-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
SMILESO=C(CSCCSCCS(=O)CSCCSCSC(=O)CSCCSCCS(=O)CCSCO)SCCSCO
InChIInChI=1S/C22H42O6S12/c23-17-33-7-8-37-21(25)15-31-3-2-30-10-14-40(28)20-36-6-5-35-19-38-22(26)16-32-4-1-29-9-12-39(27)13-11-34-18-24/h23-24H,1-20H2
InChIKeyPHNHKDRGBZUUTJ-UHFFFAOYSA-N
MW787.38 g/mol
LogP4.68
Rot. Bonds31

About S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate

S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate (PubChem CID 58670618) has the molecular formula C22H42O6S12 and a molecular weight of 787.38 g/mol. Its IUPAC name is S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate.

Molecular Properties

Compound NameS-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
PubChem CID58670618
Molecular FormulaC22H42O6S12
Molecular Weight787.38 g/mol
Exact Mass785.96
IUPAC NameS-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
SMILESO=C(CSCCSCCS(=O)CSCCSCSC(=O)CSCCSCCS(=O)CCSCO)SCCSCO
InChIInChI=1S/C22H42O6S12/c23-17-33-7-8-37-21(25)15-31-3-2-30-10-14-40(28)20-36-6-5-35-19-38-22(26)16-32-4-1-29-9-12-39(27)13-11-34-18-24/h23-24H,1-20H2
InChIKeyPHNHKDRGBZUUTJ-UHFFFAOYSA-N
XLogP4.68
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.38
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate?
The IUPAC name of S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate (CID 58670618) is S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate.
What is the SMILES notation for S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate?
The canonical SMILES for S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate is O=C(CSCCSCCS(=O)CSCCSCSC(=O)CSCCSCCS(=O)CCSCO)SCCSCO.
What is the InChIKey of S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate?
The InChIKey is PHNHKDRGBZUUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O6S12/c23-17-33-7-8-37-21(25)15-31-3-2-30-10-14-40(28)20-36-6-5-35-19-38-22(26)16-32-4-1-29-9-12-39(27)13-11-34-18-24/h23-24H,1-20H2.
What are the key properties of S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate?
S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate has a molecular weight of 787.38 g/mol, XLogP of 4.68, 31 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfinyl]ethylsulfanyl]ethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate is sourced from PubChem (CID 58670618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).