ethane;ethyl 2-(5-sulfanylpentylamino)acetate

C11H25NO2S — CID 142399433

IUPACethane;ethyl 2-(5-sulfanylpentylamino)acetate
SMILESCC.CCOC(=O)CNCCCCCS
InChIInChI=1S/C9H19NO2S.C2H6/c1-2-12-9(11)8-10-6-4-3-5-7-13;1-2/h10,13H,2-8H2,1H3;1-2H3
InChIKeyMCYXEUMIMAFOJG-UHFFFAOYSA-N
MW235.39 g/mol
LogP2.27
Rot. Bonds8

About ethane;ethyl 2-(5-sulfanylpentylamino)acetate

ethane;ethyl 2-(5-sulfanylpentylamino)acetate (PubChem CID 142399433) has the molecular formula C11H25NO2S and a molecular weight of 235.39 g/mol. Its IUPAC name is ethane;ethyl 2-(5-sulfanylpentylamino)acetate.

Molecular Properties

Compound Nameethane;ethyl 2-(5-sulfanylpentylamino)acetate
PubChem CID142399433
Molecular FormulaC11H25NO2S
Molecular Weight235.39 g/mol
Exact Mass235.16
IUPAC Nameethane;ethyl 2-(5-sulfanylpentylamino)acetate
SMILESCC.CCOC(=O)CNCCCCCS
InChIInChI=1S/C9H19NO2S.C2H6/c1-2-12-9(11)8-10-6-4-3-5-7-13;1-2/h10,13H,2-8H2,1H3;1-2H3
InChIKeyMCYXEUMIMAFOJG-UHFFFAOYSA-N
XLogP2.27
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-sulfanylpentylamino)acetate
CID 142399434
ethyl 2-(hex-5-enylamino)acetate
CID 10867857
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CID 74889816
ethyl 2-(4-propan-2-yloxybutylamino)acetate
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ethyl 2-(4,4,4-trifluorobutylamino)acetate
CID 115513560
ethyl 2-(2-chloroethylamino)acetate
CID 55302202
butyl 2-(octylamino)acetate
CID 115567498
ethyl 2-(4,4-diethoxybutylamino)acetate
CID 119084301
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CID 112742494
ethyl 2-(2-carbamoyloxyethylamino)acetate
CID 83209785
ethyl 3-(octylamino)propanoate
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CID 134600079

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-(5-sulfanylpentylamino)acetate?
The IUPAC name of ethane;ethyl 2-(5-sulfanylpentylamino)acetate (CID 142399433) is ethane;ethyl 2-(5-sulfanylpentylamino)acetate.
What is the SMILES notation for ethane;ethyl 2-(5-sulfanylpentylamino)acetate?
The canonical SMILES for ethane;ethyl 2-(5-sulfanylpentylamino)acetate is CC.CCOC(=O)CNCCCCCS.
What is the InChIKey of ethane;ethyl 2-(5-sulfanylpentylamino)acetate?
The InChIKey is MCYXEUMIMAFOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S.C2H6/c1-2-12-9(11)8-10-6-4-3-5-7-13;1-2/h10,13H,2-8H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 2-(5-sulfanylpentylamino)acetate?
ethane;ethyl 2-(5-sulfanylpentylamino)acetate has a molecular weight of 235.39 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-(5-sulfanylpentylamino)acetate is sourced from PubChem (CID 142399433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).