2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-(ethylsulfanylmethylsulfanylmethylsulfanyl)propanoate

C11H22O3S5 — CID 58670640

IUPAC2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-(ethylsulfanylmethylsulfanylmethylsulfanyl)propanoate
SMILESCCSCSCSCCC(=O)OCCSCSCO
InChIInChI=1S/C11H22O3S5/c1-2-15-8-19-10-16-5-3-11(13)14-4-6-17-9-18-7-12/h12H,2-10H2,1H3
InChIKeyHZAFUYACGKZZIM-UHFFFAOYSA-N
MW362.63 g/mol
LogP3.43
Rot. Bonds14

About 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-(ethylsulfanylmethylsulfanylmethylsulfanyl)propanoate

2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-(ethylsulfanylmethylsulfanylmethylsulfanyl)propanoate (PubChem CID 58670640) has the molecular formula C11H22O3S5 and a molecular weight of 362.63 g/mol. Its IUPAC name is 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-(ethylsulfanylmethylsulfanylmethylsulfanyl)propanoate.

Molecular Properties

Compound Name2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-(ethylsulfanylmethylsulfanylmethylsulfanyl)propanoate
PubChem CID58670640
Molecular FormulaC11H22O3S5
Molecular Weight362.63 g/mol
Exact Mass362.02
IUPAC Name2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-(ethylsulfanylmethylsulfanylmethylsulfanyl)propanoate
SMILESCCSCSCSCCC(=O)OCCSCSCO
InChIInChI=1S/C11H22O3S5/c1-2-15-8-19-10-16-5-3-11(13)14-4-6-17-9-18-7-12/h12H,2-10H2,1H3
InChIKeyHZAFUYACGKZZIM-UHFFFAOYSA-N
XLogP3.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.63
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl 3-[3-[2-(hydroxymethylsulfanyl)ethylperoxy]propylsulfanylmethylsulfanylmethylsulfanyl]propanoate
CID 58671338
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
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-(ethylsulfanylmethylsulfanylmethylsulfanyl)ethyl] 3-[3-(hydroxymethylsulfanylmethylsulfanylmethylperoxy)propylsulfanylmethylsulfanylmethylsulfanyl]propanethioate
CID 58670968
2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 2-[2-[[2-[2-[2-(hydroxymethylsulfanylmethylsulfanyl)ethylperoxy]ethylsulfanyl]acetyl]oxymethylsulfanylmethylperoxy]ethylsulfanyl]acetate
CID 58671153
hydrazinyl 3-ethylsulfanylpropanoate
CID 66337704
[3-(3-ethylsulfanylpropanoyloxy)-2,2-bis(3-ethylsulfanylpropanoyloxymethyl)propyl] 3-ethylsulfanylpropanoate
CID 166909873
2-[2-[2-[[2-(hydroxymethylsulfanylmethoxy)-2-oxoethyl]sulfanylmethylsulfanyl]ethylperoxy]ethylsulfanylmethylsulfanyl]ethyl 2-[[2-(hydroxymethylsulfanylmethoxy)-2-oxoethyl]sulfanylmethylsulfanyl]acetate
CID 59488250
2-[2-[2-[[2-(3-hydroxypropanoyloxymethylsulfanylmethylsulfanylmethylsulfanyl)acetyl]oxymethylsulfanylmethylsulfanyl]ethylperoxy]ethylsulfanylmethylsulfanyl]ethyl 3-hydroxypropanoate
CID 59488361
methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate
CID 102005460

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-(ethylsulfanylmethylsulfanylmethylsulfanyl)propanoate?
The IUPAC name of 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-(ethylsulfanylmethylsulfanylmethylsulfanyl)propanoate (CID 58670640) is 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-(ethylsulfanylmethylsulfanylmethylsulfanyl)propanoate.
What is the SMILES notation for 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-(ethylsulfanylmethylsulfanylmethylsulfanyl)propanoate?
The canonical SMILES for 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-(ethylsulfanylmethylsulfanylmethylsulfanyl)propanoate is CCSCSCSCCC(=O)OCCSCSCO.
What is the InChIKey of 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-(ethylsulfanylmethylsulfanylmethylsulfanyl)propanoate?
The InChIKey is HZAFUYACGKZZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S5/c1-2-15-8-19-10-16-5-3-11(13)14-4-6-17-9-18-7-12/h12H,2-10H2,1H3.
What are the key properties of 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-(ethylsulfanylmethylsulfanylmethylsulfanyl)propanoate?
2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-(ethylsulfanylmethylsulfanylmethylsulfanyl)propanoate has a molecular weight of 362.63 g/mol, XLogP of 3.43, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethylsulfanylmethylsulfanyl)ethyl 3-(ethylsulfanylmethylsulfanylmethylsulfanyl)propanoate is sourced from PubChem (CID 58670640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).