S-(2-hydroxyethyl) 2-[2-[2-[2-[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylethylsulfanylmethylsulfanyl]ethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate

C19H36O6S10 — CID 58670687

IUPACS-(2-hydroxyethyl) 2-[2-[2-[2-[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylethylsulfanylmethylsulfanyl]ethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate
SMILESO=C(CSCSCCS(=O)CCSCSCCSC(=O)CSCSCCS(=O)CCO)SCCO
InChIInChI=1S/C19H36O6S10/c20-1-3-32-18(22)13-30-17-29-8-12-35(25)11-7-27-15-26-4-5-33-19(23)14-31-16-28-6-10-34(24)9-2-21/h20-21H,1-17H2
InChIKeyOJXPGLRHLIKNHX-UHFFFAOYSA-N
MW681.16 g/mol
LogP3.26
Rot. Bonds26

About S-(2-hydroxyethyl) 2-[2-[2-[2-[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylethylsulfanylmethylsulfanyl]ethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate

S-(2-hydroxyethyl) 2-[2-[2-[2-[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylethylsulfanylmethylsulfanyl]ethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate (PubChem CID 58670687) has the molecular formula C19H36O6S10 and a molecular weight of 681.16 g/mol. Its IUPAC name is S-(2-hydroxyethyl) 2-[2-[2-[2-[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylethylsulfanylmethylsulfanyl]ethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate.

Molecular Properties

Compound NameS-(2-hydroxyethyl) 2-[2-[2-[2-[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylethylsulfanylmethylsulfanyl]ethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate
PubChem CID58670687
Molecular FormulaC19H36O6S10
Molecular Weight681.16 g/mol
Exact Mass679.97
IUPAC NameS-(2-hydroxyethyl) 2-[2-[2-[2-[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylethylsulfanylmethylsulfanyl]ethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate
SMILESO=C(CSCSCCS(=O)CCSCSCCSC(=O)CSCSCCS(=O)CCO)SCCO
InChIInChI=1S/C19H36O6S10/c20-1-3-32-18(22)13-30-17-29-8-12-35(25)11-7-27-15-26-4-5-33-19(23)14-31-16-28-6-10-34(24)9-2-21/h20-21H,1-17H2
InChIKeyOJXPGLRHLIKNHX-UHFFFAOYSA-N
XLogP3.26
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.16
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-hydroxyethyl) 2-[2-[2-[2-[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylethylsulfanylmethylsulfanyl]ethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-(2-hydroxyethyl) 2-[2-[2-[2-[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylethylsulfanylmethylsulfanyl]ethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate?
The IUPAC name of S-(2-hydroxyethyl) 2-[2-[2-[2-[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylethylsulfanylmethylsulfanyl]ethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate (CID 58670687) is S-(2-hydroxyethyl) 2-[2-[2-[2-[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylethylsulfanylmethylsulfanyl]ethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate.
What is the SMILES notation for S-(2-hydroxyethyl) 2-[2-[2-[2-[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylethylsulfanylmethylsulfanyl]ethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate?
The canonical SMILES for S-(2-hydroxyethyl) 2-[2-[2-[2-[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylethylsulfanylmethylsulfanyl]ethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate is O=C(CSCSCCS(=O)CCSCSCCSC(=O)CSCSCCS(=O)CCO)SCCO.
What is the InChIKey of S-(2-hydroxyethyl) 2-[2-[2-[2-[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylethylsulfanylmethylsulfanyl]ethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate?
The InChIKey is OJXPGLRHLIKNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O6S10/c20-1-3-32-18(22)13-30-17-29-8-12-35(25)11-7-27-15-26-4-5-33-19(23)14-31-16-28-6-10-34(24)9-2-21/h20-21H,1-17H2.
What are the key properties of S-(2-hydroxyethyl) 2-[2-[2-[2-[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylethylsulfanylmethylsulfanyl]ethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate?
S-(2-hydroxyethyl) 2-[2-[2-[2-[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylethylsulfanylmethylsulfanyl]ethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate has a molecular weight of 681.16 g/mol, XLogP of 3.26, 26 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-hydroxyethyl) 2-[2-[2-[2-[2-[2-(2-hydroxyethylsulfinyl)ethylsulfanylmethylsulfanyl]acetyl]sulfanylethylsulfanylmethylsulfanyl]ethylsulfinyl]ethylsulfanylmethylsulfanyl]ethanethioate is sourced from PubChem (CID 58670687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).