S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate

C17H34O4S9 — CID 58670968

IUPACS-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate
SMILESCCSCSCSCCSC(=O)CCSCSCSCCCOOCSCSCO
InChIInChI=1S/C17H34O4S9/c1-2-22-12-28-15-25-8-9-30-17(19)4-7-24-14-29-13-23-6-3-5-20-21-11-27-16-26-10-18/h18H,2-16H2,1H3
InChIKeyFRJMMVDYASVXDZ-UHFFFAOYSA-N
MW591.06 g/mol
LogP6.55
Rot. Bonds25

About S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate

S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate (PubChem CID 58670968) has the molecular formula C17H34O4S9 and a molecular weight of 591.06 g/mol. Its IUPAC name is S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate.

Molecular Properties

Compound NameS-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate
PubChem CID58670968
Molecular FormulaC17H34O4S9
Molecular Weight591.06 g/mol
Exact Mass589.99
IUPAC NameS-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate
SMILESCCSCSCSCCSC(=O)CCSCSCSCCCOOCSCSCO
InChIInChI=1S/C17H34O4S9/c1-2-22-12-28-15-25-8-9-30-17(19)4-7-24-14-29-13-23-6-3-5-20-21-11-27-16-26-10-18/h18H,2-16H2,1H3
InChIKeyFRJMMVDYASVXDZ-UHFFFAOYSA-N
XLogP6.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500591.06
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-(hydroxymethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate
CID 58671338
2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-(ethylsulfanylmethylsulfanylmethylsulfanyl)propanoate
CID 58670640
2-[2-[3-[[3-(hydroxymethylsulfanylmethoxy)-3-oxopropyl]sulfanylmethylsulfanyl]propylperoxy]ethylsulfanylmethylsulfanyl]ethyl 3-[3-(hydroxymethylsulfanylmethylperoxy)propylsulfanylmethylsulfanyl]propanoate
CID 58670599
2-(2-propylperoxyethylsulfanylmethylsulfanylmethylsulfanyl)ethyl 3-[3-(2-hydroxyethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanoate
CID 59488288
S-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethyl] 3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanethioate
CID 59488197
S-(hydroxymethylsulfanylmethylsulfanylmethyl) 3-(3-ethylsulfinylpropylsulfanylmethylsulfanylmethylsulfanyl)propanethioate
CID 58670781
S-[2-(hydroxymethylsulfanyl)ethyl] 3-[3-[2-[2-[3-[[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanyl]propanethioate
CID 59488123
hydroxymethylsulfanylmethylsulfanylmethyl 2-[2-[[2-[[2-(hydroxymethylsulfanylmethylsulfanylmethoxy)-2-oxoethyl]sulfanylmethylsulfanyl]acetyl]oxymethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanyl]acetate
CID 59488181
hydroxymethylsulfanylmethylsulfanylmethyl 3-(methylsulfanylmethylsulfanylmethylsulfanyl)propanoate
CID 58670786
3-hydroxypropyl 3-[3-[2-[2-[3-[[3-(3-hydroxypropoxy)-3-oxopropyl]sulfanylmethylsulfanylmethylsulfanyl]propanoyloxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate
CID 58670967
S-(hydroxymethylsulfanylmethylsulfanylmethyl) 2-[2-[[2-[2-(hydroxymethylsulfanylmethylsulfanylmethylsulfinyl)ethylsulfanylmethylsulfanylmethylsulfanyl]acetyl]sulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethylperoxy]ethylsulfanylmethylsulfanylmethylsulfanyl]ethanethioate
CID 59488273
S-(3-hydroxypropyl) 3-[3-[2-[2-[3-[3-(3-hydroxypropylsulfinyl)propylsulfanylmethylsulfanylmethylsulfanyl]propanoylsulfanyl]ethylsulfanylmethylsulfanylmethylsulfanyl]ethylsulfinyl]propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate
CID 59488235

Frequently Asked Questions

What is the IUPAC name of S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate?
The IUPAC name of S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate (CID 58670968) is S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate.
What is the SMILES notation for S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate?
The canonical SMILES for S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate is CCSCSCSCCSC(=O)CCSCSCSCCCOOCSCSCO.
What is the InChIKey of S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate?
The InChIKey is FRJMMVDYASVXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O4S9/c1-2-22-12-28-15-25-8-9-30-17(19)4-7-24-14-29-13-23-6-3-5-20-21-11-27-16-26-10-18/h18H,2-16H2,1H3.
What are the key properties of S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate?
S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate has a molecular weight of 591.06 g/mol, XLogP of 6.55, 25 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate is sourced from PubChem (CID 58670968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).