bis(2-sulfanylethyl) 3-ethyl-3-[2-oxo-2-(2-sulfanylethoxy)ethyl]pentanedioate

C15H26O6S3 — CID 20751692

IUPACbis(2-sulfanylethyl) 3-ethyl-3-[2-oxo-2-(2-sulfanylethoxy)ethyl]pentanedioate
SMILESCCC(CC(=O)OCCS)(CC(=O)OCCS)CC(=O)OCCS
InChIInChI=1S/C15H26O6S3/c1-2-15(9-12(16)19-3-6-22,10-13(17)20-4-7-23)11-14(18)21-5-8-24/h22-24H,2-11H2,1H3
InChIKeyNWGPLNHIJHIUMO-UHFFFAOYSA-N
MW398.57 g/mol
LogP1.97
Rot. Bonds13

About bis(2-sulfanylethyl) 3-ethyl-3-[2-oxo-2-(2-sulfanylethoxy)ethyl]pentanedioate

bis(2-sulfanylethyl) 3-ethyl-3-[2-oxo-2-(2-sulfanylethoxy)ethyl]pentanedioate (PubChem CID 20751692) has the molecular formula C15H26O6S3 and a molecular weight of 398.57 g/mol. Its IUPAC name is bis(2-sulfanylethyl) 3-ethyl-3-[2-oxo-2-(2-sulfanylethoxy)ethyl]pentanedioate.

Molecular Properties

Compound Namebis(2-sulfanylethyl) 3-ethyl-3-[2-oxo-2-(2-sulfanylethoxy)ethyl]pentanedioate
PubChem CID20751692
Molecular FormulaC15H26O6S3
Molecular Weight398.57 g/mol
Exact Mass398.09
IUPAC Namebis(2-sulfanylethyl) 3-ethyl-3-[2-oxo-2-(2-sulfanylethoxy)ethyl]pentanedioate
SMILESCCC(CC(=O)OCCS)(CC(=O)OCCS)CC(=O)OCCS
InChIInChI=1S/C15H26O6S3/c1-2-15(9-12(16)19-3-6-22,10-13(17)20-4-7-23)11-14(18)21-5-8-24/h22-24H,2-11H2,1H3
InChIKeyNWGPLNHIJHIUMO-UHFFFAOYSA-N
XLogP1.97
TPSA78.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-sulfanylethyl) butanedioate;methane;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] butanoate
CID 160575600
butyl 3,3-dibutylheptanoate
CID 87595371
2-sulfanylethyl 3-[[3-oxo-3-(2-sulfanylethoxy)propyl]disulfanyl]propanoate
CID 19891100
methyl-λ2-stannane;tris(2-sulfanylethyl nonanoate)
CID 173443930
CID 173449711
CID 173449711
2-ethyl-2-(2-sulfanylethoxy)butanamide
CID 142797291
2-methoxyethyl 3-ethyl-3-methylpentanoate
CID 142740041
2-sulfanylethyl pent-3-ynoate
CID 177284883
dibutyltin;bis(2-sulfanylethyl 2-sulfanylacetate)
CID 87537054
2-sulfanylethyl 8-sulfanyloctanoate
CID 54035312
dipropyl 2-ethyl-2-methylbutanedioate
CID 57222519
3,3-bis(3-sulfanylbutanoyloxymethyl)pentyl 3-sulfanylbutanoate
CID 177386696

Frequently Asked Questions

What is the IUPAC name of bis(2-sulfanylethyl) 3-ethyl-3-[2-oxo-2-(2-sulfanylethoxy)ethyl]pentanedioate?
The IUPAC name of bis(2-sulfanylethyl) 3-ethyl-3-[2-oxo-2-(2-sulfanylethoxy)ethyl]pentanedioate (CID 20751692) is bis(2-sulfanylethyl) 3-ethyl-3-[2-oxo-2-(2-sulfanylethoxy)ethyl]pentanedioate.
What is the SMILES notation for bis(2-sulfanylethyl) 3-ethyl-3-[2-oxo-2-(2-sulfanylethoxy)ethyl]pentanedioate?
The canonical SMILES for bis(2-sulfanylethyl) 3-ethyl-3-[2-oxo-2-(2-sulfanylethoxy)ethyl]pentanedioate is CCC(CC(=O)OCCS)(CC(=O)OCCS)CC(=O)OCCS.
What is the InChIKey of bis(2-sulfanylethyl) 3-ethyl-3-[2-oxo-2-(2-sulfanylethoxy)ethyl]pentanedioate?
The InChIKey is NWGPLNHIJHIUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6S3/c1-2-15(9-12(16)19-3-6-22,10-13(17)20-4-7-23)11-14(18)21-5-8-24/h22-24H,2-11H2,1H3.
What are the key properties of bis(2-sulfanylethyl) 3-ethyl-3-[2-oxo-2-(2-sulfanylethoxy)ethyl]pentanedioate?
bis(2-sulfanylethyl) 3-ethyl-3-[2-oxo-2-(2-sulfanylethoxy)ethyl]pentanedioate has a molecular weight of 398.57 g/mol, XLogP of 1.97, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-sulfanylethyl) 3-ethyl-3-[2-oxo-2-(2-sulfanylethoxy)ethyl]pentanedioate is sourced from PubChem (CID 20751692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).