2-(hydroxymethylsulfanyl)ethyl 2-[2-(ethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate

C14H28O5S7 — CID 58670533

IUPAC2-(hydroxymethylsulfanyl)ethyl 2-[2-(ethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate
SMILESCCSCSCOOCCSCSCSCSCC(=O)OCCSCO
InChIInChI=1S/C14H28O5S7/c1-2-20-10-24-9-19-18-4-6-22-11-25-13-26-12-23-7-14(16)17-3-5-21-8-15/h15H,2-13H2,1H3
InChIKeyOXFDFMBGCPFNND-UHFFFAOYSA-N
MW500.84 g/mol
LogP4.37
Rot. Bonds21

About 2-(hydroxymethylsulfanyl)ethyl 2-[2-(ethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate

2-(hydroxymethylsulfanyl)ethyl 2-[2-(ethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate (PubChem CID 58670533) has the molecular formula C14H28O5S7 and a molecular weight of 500.84 g/mol. Its IUPAC name is 2-(hydroxymethylsulfanyl)ethyl 2-[2-(ethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate.

Molecular Properties

Compound Name2-(hydroxymethylsulfanyl)ethyl 2-[2-(ethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate
PubChem CID58670533
Molecular FormulaC14H28O5S7
Molecular Weight500.84 g/mol
Exact Mass500.00
IUPAC Name2-(hydroxymethylsulfanyl)ethyl 2-[2-(ethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate
SMILESCCSCSCOOCCSCSCSCSCC(=O)OCCSCO
InChIInChI=1S/C14H28O5S7/c1-2-20-10-24-9-19-18-4-6-22-11-25-13-26-12-23-7-14(16)17-3-5-21-8-15/h15H,2-13H2,1H3
InChIKeyOXFDFMBGCPFNND-UHFFFAOYSA-N
XLogP4.37
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.84
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethylsulfanyl)ethyl 2-[2-(ethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate?
The IUPAC name of 2-(hydroxymethylsulfanyl)ethyl 2-[2-(ethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate (CID 58670533) is 2-(hydroxymethylsulfanyl)ethyl 2-[2-(ethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate.
What is the SMILES notation for 2-(hydroxymethylsulfanyl)ethyl 2-[2-(ethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate?
The canonical SMILES for 2-(hydroxymethylsulfanyl)ethyl 2-[2-(ethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate is CCSCSCOOCCSCSCSCSCC(=O)OCCSCO.
What is the InChIKey of 2-(hydroxymethylsulfanyl)ethyl 2-[2-(ethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate?
The InChIKey is OXFDFMBGCPFNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O5S7/c1-2-20-10-24-9-19-18-4-6-22-11-25-13-26-12-23-7-14(16)17-3-5-21-8-15/h15H,2-13H2,1H3.
What are the key properties of 2-(hydroxymethylsulfanyl)ethyl 2-[2-(ethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate?
2-(hydroxymethylsulfanyl)ethyl 2-[2-(ethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate has a molecular weight of 500.84 g/mol, XLogP of 4.37, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethylsulfanyl)ethyl 2-[2-(ethylsulfanylmethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate is sourced from PubChem (CID 58670533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).