ethyl 5-[2-(propanoylamino)ethylsulfanyl]pentanoate

C12H23NO3S — CID 57057666

IUPACethyl 5-[2-(propanoylamino)ethylsulfanyl]pentanoate
SMILESCCOC(=O)CCCCSCCNC(=O)CC
InChIInChI=1S/C12H23NO3S/c1-3-11(14)13-8-10-17-9-6-5-7-12(15)16-4-2/h3-10H2,1-2H3,(H,13,14)
InChIKeyZBKRRPJGXQKLHV-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.98
Rot. Bonds10

About ethyl 5-[2-(propanoylamino)ethylsulfanyl]pentanoate

ethyl 5-[2-(propanoylamino)ethylsulfanyl]pentanoate (PubChem CID 57057666) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is ethyl 5-[2-(propanoylamino)ethylsulfanyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[2-(propanoylamino)ethylsulfanyl]pentanoate
PubChem CID57057666
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Nameethyl 5-[2-(propanoylamino)ethylsulfanyl]pentanoate
SMILESCCOC(=O)CCCCSCCNC(=O)CC
InChIInChI=1S/C12H23NO3S/c1-3-11(14)13-8-10-17-9-6-5-7-12(15)16-4-2/h3-10H2,1-2H3,(H,13,14)
InChIKeyZBKRRPJGXQKLHV-UHFFFAOYSA-N
XLogP1.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.98
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-(propanoylamino)ethylsulfanyl]pentanoate?
The IUPAC name of ethyl 5-[2-(propanoylamino)ethylsulfanyl]pentanoate (CID 57057666) is ethyl 5-[2-(propanoylamino)ethylsulfanyl]pentanoate.
What is the SMILES notation for ethyl 5-[2-(propanoylamino)ethylsulfanyl]pentanoate?
The canonical SMILES for ethyl 5-[2-(propanoylamino)ethylsulfanyl]pentanoate is CCOC(=O)CCCCSCCNC(=O)CC.
What is the InChIKey of ethyl 5-[2-(propanoylamino)ethylsulfanyl]pentanoate?
The InChIKey is ZBKRRPJGXQKLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-3-11(14)13-8-10-17-9-6-5-7-12(15)16-4-2/h3-10H2,1-2H3,(H,13,14).
What are the key properties of ethyl 5-[2-(propanoylamino)ethylsulfanyl]pentanoate?
ethyl 5-[2-(propanoylamino)ethylsulfanyl]pentanoate has a molecular weight of 261.39 g/mol, XLogP of 1.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(propanoylamino)ethylsulfanyl]pentanoate is sourced from PubChem (CID 57057666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).