(ethyldisulfanyl)ethane;methyl 4-(ethylamino)-4-oxobutanoate

C11H23NO3S2 — CID 91112212

IUPAC(ethyldisulfanyl)ethane;methyl 4-(ethylamino)-4-oxobutanoate
SMILESCCNC(=O)CCC(=O)OC.CCSSCC
InChIInChI=1S/C7H13NO3.C4H10S2/c1-3-8-6(9)4-5-7(10)11-2;1-3-5-6-4-2/h3-5H2,1-2H3,(H,8,9);3-4H2,1-2H3
InChIKeyURXGSLWFXYGBQY-UHFFFAOYSA-N
MW281.44 g/mol
LogP2.48
Rot. Bonds7

About (ethyldisulfanyl)ethane;methyl 4-(ethylamino)-4-oxobutanoate

(ethyldisulfanyl)ethane;methyl 4-(ethylamino)-4-oxobutanoate (PubChem CID 91112212) has the molecular formula C11H23NO3S2 and a molecular weight of 281.44 g/mol. Its IUPAC name is (ethyldisulfanyl)ethane;methyl 4-(ethylamino)-4-oxobutanoate.

Molecular Properties

Compound Name(ethyldisulfanyl)ethane;methyl 4-(ethylamino)-4-oxobutanoate
PubChem CID91112212
Molecular FormulaC11H23NO3S2
Molecular Weight281.44 g/mol
Exact Mass281.11
IUPAC Name(ethyldisulfanyl)ethane;methyl 4-(ethylamino)-4-oxobutanoate
SMILESCCNC(=O)CCC(=O)OC.CCSSCC
InChIInChI=1S/C7H13NO3.C4H10S2/c1-3-8-6(9)4-5-7(10)11-2;1-3-5-6-4-2/h3-5H2,1-2H3,(H,8,9);3-4H2,1-2H3
InChIKeyURXGSLWFXYGBQY-UHFFFAOYSA-N
XLogP2.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (ethyldisulfanyl)ethane;methyl 4-(ethylamino)-4-oxobutanoate?
The IUPAC name of (ethyldisulfanyl)ethane;methyl 4-(ethylamino)-4-oxobutanoate (CID 91112212) is (ethyldisulfanyl)ethane;methyl 4-(ethylamino)-4-oxobutanoate.
What is the SMILES notation for (ethyldisulfanyl)ethane;methyl 4-(ethylamino)-4-oxobutanoate?
The canonical SMILES for (ethyldisulfanyl)ethane;methyl 4-(ethylamino)-4-oxobutanoate is CCNC(=O)CCC(=O)OC.CCSSCC.
What is the InChIKey of (ethyldisulfanyl)ethane;methyl 4-(ethylamino)-4-oxobutanoate?
The InChIKey is URXGSLWFXYGBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3.C4H10S2/c1-3-8-6(9)4-5-7(10)11-2;1-3-5-6-4-2/h3-5H2,1-2H3,(H,8,9);3-4H2,1-2H3.
What are the key properties of (ethyldisulfanyl)ethane;methyl 4-(ethylamino)-4-oxobutanoate?
(ethyldisulfanyl)ethane;methyl 4-(ethylamino)-4-oxobutanoate has a molecular weight of 281.44 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (ethyldisulfanyl)ethane;methyl 4-(ethylamino)-4-oxobutanoate is sourced from PubChem (CID 91112212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).