ethyl 5-(2-aminoethylsulfanyl)pentanoate

C9H19NO2S — CID 54291177

IUPACethyl 5-(2-aminoethylsulfanyl)pentanoate
SMILESCCOC(=O)CCCCSCCN
InChIInChI=1S/C9H19NO2S/c1-2-12-9(11)5-3-4-7-13-8-6-10/h2-8,10H2,1H3
InChIKeyRXPQVEAUYTZHSP-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.41
Rot. Bonds8

About ethyl 5-(2-aminoethylsulfanyl)pentanoate

ethyl 5-(2-aminoethylsulfanyl)pentanoate (PubChem CID 54291177) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is ethyl 5-(2-aminoethylsulfanyl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(2-aminoethylsulfanyl)pentanoate
PubChem CID54291177
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Nameethyl 5-(2-aminoethylsulfanyl)pentanoate
SMILESCCOC(=O)CCCCSCCN
InChIInChI=1S/C9H19NO2S/c1-2-12-9(11)5-3-4-7-13-8-6-10/h2-8,10H2,1H3
InChIKeyRXPQVEAUYTZHSP-UHFFFAOYSA-N
XLogP1.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-aminoethylsulfanyl)pentanoate?
The IUPAC name of ethyl 5-(2-aminoethylsulfanyl)pentanoate (CID 54291177) is ethyl 5-(2-aminoethylsulfanyl)pentanoate.
What is the SMILES notation for ethyl 5-(2-aminoethylsulfanyl)pentanoate?
The canonical SMILES for ethyl 5-(2-aminoethylsulfanyl)pentanoate is CCOC(=O)CCCCSCCN.
What is the InChIKey of ethyl 5-(2-aminoethylsulfanyl)pentanoate?
The InChIKey is RXPQVEAUYTZHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-2-12-9(11)5-3-4-7-13-8-6-10/h2-8,10H2,1H3.
What are the key properties of ethyl 5-(2-aminoethylsulfanyl)pentanoate?
ethyl 5-(2-aminoethylsulfanyl)pentanoate has a molecular weight of 205.32 g/mol, XLogP of 1.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-aminoethylsulfanyl)pentanoate is sourced from PubChem (CID 54291177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).