methylsulfanylmethylsulfanylmethyl 2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate

C13H26O5S7 — CID 58670572

IUPACmethylsulfanylmethylsulfanylmethyl 2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate
SMILESCSCSCOC(=O)CSCSCSCSCCOOCSCCO
InChIInChI=1S/C13H26O5S7/c1-19-9-23-7-16-13(15)6-22-11-25-12-24-10-21-5-3-17-18-8-20-4-2-14/h14H,2-12H2,1H3
InChIKeyFSHMJSYWNZLYDF-UHFFFAOYSA-N
MW486.82 g/mol
LogP3.98
Rot. Bonds20

About methylsulfanylmethylsulfanylmethyl 2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate

methylsulfanylmethylsulfanylmethyl 2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate (PubChem CID 58670572) has the molecular formula C13H26O5S7 and a molecular weight of 486.82 g/mol. Its IUPAC name is methylsulfanylmethylsulfanylmethyl 2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate.

Molecular Properties

Compound Namemethylsulfanylmethylsulfanylmethyl 2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate
PubChem CID58670572
Molecular FormulaC13H26O5S7
Molecular Weight486.82 g/mol
Exact Mass485.98
IUPAC Namemethylsulfanylmethylsulfanylmethyl 2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate
SMILESCSCSCOC(=O)CSCSCSCSCCOOCSCCO
InChIInChI=1S/C13H26O5S7/c1-19-9-23-7-16-13(15)6-22-11-25-12-24-10-21-5-3-17-18-8-20-4-2-14/h14H,2-12H2,1H3
InChIKeyFSHMJSYWNZLYDF-UHFFFAOYSA-N
XLogP3.98
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.82
LogP ≤ 53.98
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 methylsulfanylmethylsulfanylmethyl 2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate?
The IUPAC name of methylsulfanylmethylsulfanylmethyl 2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate (CID 58670572) is methylsulfanylmethylsulfanylmethyl 2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate.
What is the SMILES notation for methylsulfanylmethylsulfanylmethyl 2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate?
The canonical SMILES for methylsulfanylmethylsulfanylmethyl 2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate is CSCSCOC(=O)CSCSCSCSCCOOCSCCO.
What is the InChIKey of methylsulfanylmethylsulfanylmethyl 2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate?
The InChIKey is FSHMJSYWNZLYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O5S7/c1-19-9-23-7-16-13(15)6-22-11-25-12-24-10-21-5-3-17-18-8-20-4-2-14/h14H,2-12H2,1H3.
What are the key properties of methylsulfanylmethylsulfanylmethyl 2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate?
methylsulfanylmethylsulfanylmethyl 2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate has a molecular weight of 486.82 g/mol, XLogP of 3.98, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethylsulfanylmethyl 2-[2-(2-hydroxyethylsulfanylmethylperoxy)ethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanyl]acetate is sourced from PubChem (CID 58670572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).