2-hydroxyethylsulfanylmethylsulfanylmethyl 2-[2-(ethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate

C14H28O4S8 — CID 58670614

IUPAC2-hydroxyethylsulfanylmethylsulfanylmethyl 2-[2-(ethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate
SMILESCCSCS(=O)CCSCSCSCSCC(=O)OCSCSCCO
InChIInChI=1S/C14H28O4S8/c1-2-19-13-26(17)6-5-21-10-24-12-25-11-22-7-14(16)18-8-23-9-20-4-3-15/h15H,2-13H2,1H3
InChIKeyNPYNNQVPECGWMU-UHFFFAOYSA-N
MW516.91 g/mol
LogP4.17
Rot. Bonds20

About 2-hydroxyethylsulfanylmethylsulfanylmethyl 2-[2-(ethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate

2-hydroxyethylsulfanylmethylsulfanylmethyl 2-[2-(ethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate (PubChem CID 58670614) has the molecular formula C14H28O4S8 and a molecular weight of 516.91 g/mol. Its IUPAC name is 2-hydroxyethylsulfanylmethylsulfanylmethyl 2-[2-(ethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate.

Molecular Properties

Compound Name2-hydroxyethylsulfanylmethylsulfanylmethyl 2-[2-(ethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate
PubChem CID58670614
Molecular FormulaC14H28O4S8
Molecular Weight516.91 g/mol
Exact Mass515.98
IUPAC Name2-hydroxyethylsulfanylmethylsulfanylmethyl 2-[2-(ethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate
SMILESCCSCS(=O)CCSCSCSCSCC(=O)OCSCSCCO
InChIInChI=1S/C14H28O4S8/c1-2-19-13-26(17)6-5-21-10-24-12-25-11-22-7-14(16)18-8-23-9-20-4-3-15/h15H,2-13H2,1H3
InChIKeyNPYNNQVPECGWMU-UHFFFAOYSA-N
XLogP4.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.91
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Acetic acid;2-(2-hydroxyethylsulfanylmethylsulfanyl)ethanol
CID 57349830
2-Hydroxyethylsulfanylmethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)acetate
CID 58670513
2-Hydroxyethylsulfanylmethylsulfanylmethyl 3-[[3-oxo-3-[2-(2-propylsulfinylethylsulfanylmethylsulfanylmethylsulfanyl)ethylsulfanyl]propyl]sulfanylmethylsulfanylmethylsulfanyl]propanoate
CID 58670526
2-(Hydroxymethylsulfanyl)ethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)acetate
CID 58670529
S-(methylsulfanylmethyl) 2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 58670530
2-(Hydroxymethylsulfanyl)ethyl 2-[2-(ethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate
CID 58670533
Hydroxymethylsulfanylmethylsulfanylmethyl 2-[2-[2-[2-[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanyl]acetyl]sulfanylethylsulfanyl]ethylsulfinyl]ethylsulfanyl]acetate
CID 58670539
Hydroxymethylsulfanylmethylsulfanylmethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate
CID 58670544
2-Hydroxyethylsulfanylmethylsulfanylmethyl 2-[2-[[2-[2-(2-hydroxyethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfinyl]ethylsulfanylmethylsulfanylmethylsulfanyl]acetate
CID 58670546
2-(Hydroxymethylsulfanyl)ethyl 2-(methylsulfanylmethylsulfanylmethylsulfanyl)acetate
CID 58670549
2-(Hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[[2-oxo-2-(propylsulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl)ethyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate
CID 58670561
Methylsulfanylmethylsulfanylmethyl 2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate
CID 58670572

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethylsulfanylmethylsulfanylmethyl 2-[2-(ethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate?
The IUPAC name of 2-hydroxyethylsulfanylmethylsulfanylmethyl 2-[2-(ethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate (CID 58670614) is 2-hydroxyethylsulfanylmethylsulfanylmethyl 2-[2-(ethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate.
What is the SMILES notation for 2-hydroxyethylsulfanylmethylsulfanylmethyl 2-[2-(ethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate?
The canonical SMILES for 2-hydroxyethylsulfanylmethylsulfanylmethyl 2-[2-(ethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate is CCSCS(=O)CCSCSCSCSCC(=O)OCSCSCCO.
What is the InChIKey of 2-hydroxyethylsulfanylmethylsulfanylmethyl 2-[2-(ethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate?
The InChIKey is NPYNNQVPECGWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4S8/c1-2-19-13-26(17)6-5-21-10-24-12-25-11-22-7-14(16)18-8-23-9-20-4-3-15/h15H,2-13H2,1H3.
What are the key properties of 2-hydroxyethylsulfanylmethylsulfanylmethyl 2-[2-(ethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate?
2-hydroxyethylsulfanylmethylsulfanylmethyl 2-[2-(ethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate has a molecular weight of 516.91 g/mol, XLogP of 4.17, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethylsulfanylmethylsulfanylmethyl 2-[2-(ethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate is sourced from PubChem (CID 58670614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).