azanium 3-ethylsulfanylpropanoate

C5H13NO2S — CID 3071609

IUPACazanium 3-ethylsulfanylpropanoate
SMILESCCSCCC(=O)[O-].[NH4+]
InChIInChI=1S/C5H10O2S.H3N/c1-2-8-4-3-5(6)7;/h2-4H2,1H3,(H,6,7);1H3
InChIKeyNVVQOJGLIUSESF-UHFFFAOYSA-N
MW151.23 g/mol
LogP0.26
Rot. Bonds4

About azanium 3-ethylsulfanylpropanoate

azanium 3-ethylsulfanylpropanoate (PubChem CID 3071609) has the molecular formula C5H13NO2S and a molecular weight of 151.23 g/mol. Its IUPAC name is azanium 3-ethylsulfanylpropanoate.

Molecular Properties

Compound Nameazanium 3-ethylsulfanylpropanoate
PubChem CID3071609
Molecular FormulaC5H13NO2S
Molecular Weight151.23 g/mol
Exact Mass151.07
IUPAC Nameazanium 3-ethylsulfanylpropanoate
SMILESCCSCCC(=O)[O-].[NH4+]
InChIInChI=1S/C5H10O2S.H3N/c1-2-8-4-3-5(6)7;/h2-4H2,1H3,(H,6,7);1H3
InChIKeyNVVQOJGLIUSESF-UHFFFAOYSA-N
XLogP0.26
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 azanium 3-ethylsulfanylpropanoate?
The IUPAC name of azanium 3-ethylsulfanylpropanoate (CID 3071609) is azanium 3-ethylsulfanylpropanoate.
What is the SMILES notation for azanium 3-ethylsulfanylpropanoate?
The canonical SMILES for azanium 3-ethylsulfanylpropanoate is CCSCCC(=O)[O-].[NH4+].
What is the InChIKey of azanium 3-ethylsulfanylpropanoate?
The InChIKey is NVVQOJGLIUSESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S.H3N/c1-2-8-4-3-5(6)7;/h2-4H2,1H3,(H,6,7);1H3.
What are the key properties of azanium 3-ethylsulfanylpropanoate?
azanium 3-ethylsulfanylpropanoate has a molecular weight of 151.23 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-ethylsulfanylpropanoate is sourced from PubChem (CID 3071609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).