[2-ethyl-3,4-dioxo-2-(2-oxo-4-sulfanylbutanoyl)-6-sulfanylhexyl] 3-sulfanylpropanoate

C15H22O6S3 — CID 58479535

IUPAC[2-ethyl-3,4-dioxo-2-(2-oxo-4-sulfanylbutanoyl)-6-sulfanylhexyl] 3-sulfanylpropanoate
SMILESCCC(COC(=O)CCS)(C(=O)C(=O)CCS)C(=O)C(=O)CCS
InChIInChI=1S/C15H22O6S3/c1-2-15(9-21-12(18)5-8-24,13(19)10(16)3-6-22)14(20)11(17)4-7-23/h22-24H,2-9H2,1H3
InChIKeyHETVWSDQPXABDI-UHFFFAOYSA-N
MW394.54 g/mol
LogP1.16
Rot. Bonds13

About [2-ethyl-3,4-dioxo-2-(2-oxo-4-sulfanylbutanoyl)-6-sulfanylhexyl] 3-sulfanylpropanoate

[2-ethyl-3,4-dioxo-2-(2-oxo-4-sulfanylbutanoyl)-6-sulfanylhexyl] 3-sulfanylpropanoate (PubChem CID 58479535) has the molecular formula C15H22O6S3 and a molecular weight of 394.54 g/mol. Its IUPAC name is [2-ethyl-3,4-dioxo-2-(2-oxo-4-sulfanylbutanoyl)-6-sulfanylhexyl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name[2-ethyl-3,4-dioxo-2-(2-oxo-4-sulfanylbutanoyl)-6-sulfanylhexyl] 3-sulfanylpropanoate
PubChem CID58479535
Molecular FormulaC15H22O6S3
Molecular Weight394.54 g/mol
Exact Mass394.06
IUPAC Name[2-ethyl-3,4-dioxo-2-(2-oxo-4-sulfanylbutanoyl)-6-sulfanylhexyl] 3-sulfanylpropanoate
SMILESCCC(COC(=O)CCS)(C(=O)C(=O)CCS)C(=O)C(=O)CCS
InChIInChI=1S/C15H22O6S3/c1-2-15(9-21-12(18)5-8-24,13(19)10(16)3-6-22)14(20)11(17)4-7-23/h22-24H,2-9H2,1H3
InChIKeyHETVWSDQPXABDI-UHFFFAOYSA-N
XLogP1.16
TPSA94.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-ethyl-3,4-dioxo-2-(2-oxo-4-sulfanylbutanoyl)-6-sulfanylhexyl] 3-sulfanylpropanoate?
The IUPAC name of [2-ethyl-3,4-dioxo-2-(2-oxo-4-sulfanylbutanoyl)-6-sulfanylhexyl] 3-sulfanylpropanoate (CID 58479535) is [2-ethyl-3,4-dioxo-2-(2-oxo-4-sulfanylbutanoyl)-6-sulfanylhexyl] 3-sulfanylpropanoate.
What is the SMILES notation for [2-ethyl-3,4-dioxo-2-(2-oxo-4-sulfanylbutanoyl)-6-sulfanylhexyl] 3-sulfanylpropanoate?
The canonical SMILES for [2-ethyl-3,4-dioxo-2-(2-oxo-4-sulfanylbutanoyl)-6-sulfanylhexyl] 3-sulfanylpropanoate is CCC(COC(=O)CCS)(C(=O)C(=O)CCS)C(=O)C(=O)CCS.
What is the InChIKey of [2-ethyl-3,4-dioxo-2-(2-oxo-4-sulfanylbutanoyl)-6-sulfanylhexyl] 3-sulfanylpropanoate?
The InChIKey is HETVWSDQPXABDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6S3/c1-2-15(9-21-12(18)5-8-24,13(19)10(16)3-6-22)14(20)11(17)4-7-23/h22-24H,2-9H2,1H3.
What are the key properties of [2-ethyl-3,4-dioxo-2-(2-oxo-4-sulfanylbutanoyl)-6-sulfanylhexyl] 3-sulfanylpropanoate?
[2-ethyl-3,4-dioxo-2-(2-oxo-4-sulfanylbutanoyl)-6-sulfanylhexyl] 3-sulfanylpropanoate has a molecular weight of 394.54 g/mol, XLogP of 1.16, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-3,4-dioxo-2-(2-oxo-4-sulfanylbutanoyl)-6-sulfanylhexyl] 3-sulfanylpropanoate is sourced from PubChem (CID 58479535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).