ethyl 2-(5-sulfanylpentylamino)acetate

C9H19NO2S — CID 142399434

IUPACethyl 2-(5-sulfanylpentylamino)acetate
SMILESCCOC(=O)CNCCCCCS
InChIInChI=1S/C9H19NO2S/c1-2-12-9(11)8-10-6-4-3-5-7-13/h10,13H,2-8H2,1H3
InChIKeyUAXCVOSDNHZECE-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.24
Rot. Bonds8

About ethyl 2-(5-sulfanylpentylamino)acetate

ethyl 2-(5-sulfanylpentylamino)acetate (PubChem CID 142399434) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is ethyl 2-(5-sulfanylpentylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(5-sulfanylpentylamino)acetate
PubChem CID142399434
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Nameethyl 2-(5-sulfanylpentylamino)acetate
SMILESCCOC(=O)CNCCCCCS
InChIInChI=1S/C9H19NO2S/c1-2-12-9(11)8-10-6-4-3-5-7-13/h10,13H,2-8H2,1H3
InChIKeyUAXCVOSDNHZECE-UHFFFAOYSA-N
XLogP1.24
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.24
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

ethane;ethyl 2-(5-sulfanylpentylamino)acetate
CID 142399433
ethyl 2-(hex-5-enylamino)acetate
CID 10867857
ethyl 2-(2-aminoethylamino)acetate;dihydrochloride
CID 74889816
ethyl 2-(4-propan-2-yloxybutylamino)acetate
CID 107095428
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
ethyl 2-(2-diethoxyphosphorylethylamino)acetate
CID 112742494
ethyl 2-(2-carbamoyloxyethylamino)acetate
CID 83209785
ethyl 3-(octylamino)propanoate
CID 46318537
propyl 2-(butylamino)acetate
CID 118604269

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-sulfanylpentylamino)acetate?
The IUPAC name of ethyl 2-(5-sulfanylpentylamino)acetate (CID 142399434) is ethyl 2-(5-sulfanylpentylamino)acetate.
What is the SMILES notation for ethyl 2-(5-sulfanylpentylamino)acetate?
The canonical SMILES for ethyl 2-(5-sulfanylpentylamino)acetate is CCOC(=O)CNCCCCCS.
What is the InChIKey of ethyl 2-(5-sulfanylpentylamino)acetate?
The InChIKey is UAXCVOSDNHZECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-2-12-9(11)8-10-6-4-3-5-7-13/h10,13H,2-8H2,1H3.
What are the key properties of ethyl 2-(5-sulfanylpentylamino)acetate?
ethyl 2-(5-sulfanylpentylamino)acetate has a molecular weight of 205.32 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-sulfanylpentylamino)acetate is sourced from PubChem (CID 142399434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).