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

C22H40O6S12 — CID 58670565

IUPACS-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
SMILESO=C(CSCCSCCS(=O)CSCCSCSC(=O)CSCCSCC(=O)SCCSCO)SCCSCO
InChIInChI=1S/C22H40O6S12/c23-16-33-7-9-37-20(25)13-30-2-1-29-11-12-40(28)19-36-6-5-35-18-39-22(27)15-32-4-3-31-14-21(26)38-10-8-34-17-24/h23-24H,1-19H2
InChIKeyCKQZCRZQSARNTF-UHFFFAOYSA-N
MW785.36 g/mol
LogP5.19
Rot. Bonds30

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

S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate (PubChem CID 58670565) has the molecular formula C22H40O6S12 and a molecular weight of 785.36 g/mol. Its IUPAC name is S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate.

Molecular Properties

Compound NameS-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
PubChem CID58670565
Molecular FormulaC22H40O6S12
Molecular Weight785.36 g/mol
Exact Mass783.95
IUPAC NameS-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate
SMILESO=C(CSCCSCCS(=O)CSCCSCSC(=O)CSCCSCC(=O)SCCSCO)SCCSCO
InChIInChI=1S/C22H40O6S12/c23-16-33-7-9-37-20(25)13-30-2-1-29-11-12-40(28)19-36-6-5-35-18-39-22(27)15-32-4-3-31-14-21(26)38-10-8-34-17-24/h23-24H,1-19H2
InChIKeyCKQZCRZQSARNTF-UHFFFAOYSA-N
XLogP5.19
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.36
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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)ethylsulfanyl]-2-oxoethyl]sulfanylethylsulfanyl]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)ethylsulfanyl]-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate?
The IUPAC name of 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) is S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylethylsulfanyl]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)ethylsulfanyl]-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate?
The canonical SMILES for S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate is O=C(CSCCSCCS(=O)CSCCSCSC(=O)CSCCSCC(=O)SCCSCO)SCCSCO.
What is the InChIKey of S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate?
The InChIKey is CKQZCRZQSARNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O6S12/c23-16-33-7-9-37-20(25)13-30-2-1-29-11-12-40(28)19-36-6-5-35-18-39-22(27)15-32-4-3-31-14-21(26)38-10-8-34-17-24/h23-24H,1-19H2.
What are the key properties of S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate?
S-[2-(hydroxymethylsulfanyl)ethyl] 2-[2-[2-[2-[[2-[2-[2-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate has a molecular weight of 785.36 g/mol, XLogP of 5.19, 30 rotatable bonds, 2 hydrogen bond donors, and 17 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)ethylsulfanyl]-2-oxoethyl]sulfanylethylsulfanyl]acetyl]sulfanylmethylsulfanyl]ethylsulfanylmethylsulfinyl]ethylsulfanyl]ethylsulfanyl]ethanethioate is sourced from PubChem (CID 58670565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).