ethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate

C14H23NO3S — CID 78760493

IUPACethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C14H23NO3S/c1-2-18-14(17)11-19-10-13(16)15-9-8-12-6-4-3-5-7-12/h6H,2-5,7-11H2,1H3,(H,15,16)
InChIKeyWFXZPAZYQUIWAX-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.29
Rot. Bonds8

About ethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate

ethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate (PubChem CID 78760493) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is ethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate
PubChem CID78760493
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Nameethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C14H23NO3S/c1-2-18-14(17)11-19-10-13(16)15-9-8-12-6-4-3-5-7-12/h6H,2-5,7-11H2,1H3,(H,15,16)
InChIKeyWFXZPAZYQUIWAX-UHFFFAOYSA-N
XLogP2.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-methylamino]propanoate
CID 62011450
N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 126030780
N-[2-(cyclopenten-1-yl)ethyl]-2-ethoxyacetamide
CID 103842215
ethyl 3-(cyclohepten-1-yl)propanoate
CID 135031394
(2R)-2-amino-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442713
N-[2-(cyclohexen-1-yl)ethyl]-2-iodoacetamide
CID 64788173
ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-4-oxobut-2-enoate
CID 3319039
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)acetate
CID 55392642
ethyl 4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111208241
2-(2-amino-5-methylphenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 79128805
N'-[2-(cyclohexen-1-yl)ethyl]-N-heptylbutanediamide
CID 3289082
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] carbamimidothioate
CID 60641947

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate (CID 78760493) is ethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)NCCC1=CCCCC1.
What is the InChIKey of ethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate?
The InChIKey is WFXZPAZYQUIWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-2-18-14(17)11-19-10-13(16)15-9-8-12-6-4-3-5-7-12/h6H,2-5,7-11H2,1H3,(H,15,16).
What are the key properties of ethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate has a molecular weight of 285.41 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 78760493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).