2-hydroxyethylsulfanylmethylsulfanylmethyl 3-[[3-oxo-3-[2-(2-propylsulfinylethylsulfanylmethylsulfanylmethylsulfanyl)ethylsulfanyl]propyl]sulfanylmethylsulfanylmethylsulfanyl]propanoate

C21H40O5S10 — CID 58670526

IUPAC2-hydroxyethylsulfanylmethylsulfanylmethyl 3-[[3-oxo-3-[2-(2-propylsulfinylethylsulfanylmethylsulfanylmethylsulfanyl)ethylsulfanyl]propyl]sulfanylmethylsulfanylmethylsulfanyl]propanoate
SMILESCCCS(=O)CCSCSCSCCSC(=O)CCSCSCSCCC(=O)OCSCSCCO
InChIInChI=1S/C21H40O5S10/c1-2-12-36(25)13-11-31-19-34-18-30-9-10-35-21(24)4-7-28-17-33-16-27-6-3-20(23)26-14-32-15-29-8-5-22/h22H,2-19H2,1H3
InChIKeyDGYOTAPIVFWNGG-UHFFFAOYSA-N
MW693.22 g/mol
LogP6.33
Rot. Bonds28

About 2-hydroxyethylsulfanylmethylsulfanylmethyl 3-[[3-oxo-3-[2-(2-propylsulfinylethylsulfanylmethylsulfanylmethylsulfanyl)ethylsulfanyl]propyl]sulfanylmethylsulfanylmethylsulfanyl]propanoate

2-hydroxyethylsulfanylmethylsulfanylmethyl 3-[[3-oxo-3-[2-(2-propylsulfinylethylsulfanylmethylsulfanylmethylsulfanyl)ethylsulfanyl]propyl]sulfanylmethylsulfanylmethylsulfanyl]propanoate (PubChem CID 58670526) has the molecular formula C21H40O5S10 and a molecular weight of 693.22 g/mol. Its IUPAC name is 2-hydroxyethylsulfanylmethylsulfanylmethyl 3-[[3-oxo-3-[2-(2-propylsulfinylethylsulfanylmethylsulfanylmethylsulfanyl)ethylsulfanyl]propyl]sulfanylmethylsulfanylmethylsulfanyl]propanoate.

Molecular Properties

Compound Name2-hydroxyethylsulfanylmethylsulfanylmethyl 3-[[3-oxo-3-[2-(2-propylsulfinylethylsulfanylmethylsulfanylmethylsulfanyl)ethylsulfanyl]propyl]sulfanylmethylsulfanylmethylsulfanyl]propanoate
PubChem CID58670526
Molecular FormulaC21H40O5S10
Molecular Weight693.22 g/mol
Exact Mass692.01
IUPAC Name2-hydroxyethylsulfanylmethylsulfanylmethyl 3-[[3-oxo-3-[2-(2-propylsulfinylethylsulfanylmethylsulfanylmethylsulfanyl)ethylsulfanyl]propyl]sulfanylmethylsulfanylmethylsulfanyl]propanoate
SMILESCCCS(=O)CCSCSCSCCSC(=O)CCSCSCSCCC(=O)OCSCSCCO
InChIInChI=1S/C21H40O5S10/c1-2-12-36(25)13-11-31-19-34-18-30-9-10-35-21(24)4-7-28-17-33-16-27-6-3-20(23)26-14-32-15-29-8-5-22/h22H,2-19H2,1H3
InChIKeyDGYOTAPIVFWNGG-UHFFFAOYSA-N
XLogP6.33
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.22
LogP ≤ 56.33
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethylsulfanylmethylsulfanylmethyl 3-[[3-oxo-3-[2-(2-propylsulfinylethylsulfanylmethylsulfanylmethylsulfanyl)ethylsulfanyl]propyl]sulfanylmethylsulfanylmethylsulfanyl]propanoate?
The IUPAC name of 2-hydroxyethylsulfanylmethylsulfanylmethyl 3-[[3-oxo-3-[2-(2-propylsulfinylethylsulfanylmethylsulfanylmethylsulfanyl)ethylsulfanyl]propyl]sulfanylmethylsulfanylmethylsulfanyl]propanoate (CID 58670526) is 2-hydroxyethylsulfanylmethylsulfanylmethyl 3-[[3-oxo-3-[2-(2-propylsulfinylethylsulfanylmethylsulfanylmethylsulfanyl)ethylsulfanyl]propyl]sulfanylmethylsulfanylmethylsulfanyl]propanoate.
What is the SMILES notation for 2-hydroxyethylsulfanylmethylsulfanylmethyl 3-[[3-oxo-3-[2-(2-propylsulfinylethylsulfanylmethylsulfanylmethylsulfanyl)ethylsulfanyl]propyl]sulfanylmethylsulfanylmethylsulfanyl]propanoate?
The canonical SMILES for 2-hydroxyethylsulfanylmethylsulfanylmethyl 3-[[3-oxo-3-[2-(2-propylsulfinylethylsulfanylmethylsulfanylmethylsulfanyl)ethylsulfanyl]propyl]sulfanylmethylsulfanylmethylsulfanyl]propanoate is CCCS(=O)CCSCSCSCCSC(=O)CCSCSCSCCC(=O)OCSCSCCO.
What is the InChIKey of 2-hydroxyethylsulfanylmethylsulfanylmethyl 3-[[3-oxo-3-[2-(2-propylsulfinylethylsulfanylmethylsulfanylmethylsulfanyl)ethylsulfanyl]propyl]sulfanylmethylsulfanylmethylsulfanyl]propanoate?
The InChIKey is DGYOTAPIVFWNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O5S10/c1-2-12-36(25)13-11-31-19-34-18-30-9-10-35-21(24)4-7-28-17-33-16-27-6-3-20(23)26-14-32-15-29-8-5-22/h22H,2-19H2,1H3.
What are the key properties of 2-hydroxyethylsulfanylmethylsulfanylmethyl 3-[[3-oxo-3-[2-(2-propylsulfinylethylsulfanylmethylsulfanylmethylsulfanyl)ethylsulfanyl]propyl]sulfanylmethylsulfanylmethylsulfanyl]propanoate?
2-hydroxyethylsulfanylmethylsulfanylmethyl 3-[[3-oxo-3-[2-(2-propylsulfinylethylsulfanylmethylsulfanylmethylsulfanyl)ethylsulfanyl]propyl]sulfanylmethylsulfanylmethylsulfanyl]propanoate has a molecular weight of 693.22 g/mol, XLogP of 6.33, 28 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethylsulfanylmethylsulfanylmethyl 3-[[3-oxo-3-[2-(2-propylsulfinylethylsulfanylmethylsulfanylmethylsulfanyl)ethylsulfanyl]propyl]sulfanylmethylsulfanylmethylsulfanyl]propanoate is sourced from PubChem (CID 58670526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).