azanium 3-propylsulfanylpropanoate

C6H15NO2S — CID 3079921

IUPACazanium 3-propylsulfanylpropanoate
SMILESCCCSCCC(=O)[O-].[NH4+]
InChIInChI=1S/C6H12O2S.H3N/c1-2-4-9-5-3-6(7)8;/h2-5H2,1H3,(H,7,8);1H3
InChIKeyNPBLQFWIVQVLHD-UHFFFAOYSA-N
MW165.26 g/mol
LogP0.65
Rot. Bonds5

About azanium 3-propylsulfanylpropanoate

azanium 3-propylsulfanylpropanoate (PubChem CID 3079921) has the molecular formula C6H15NO2S and a molecular weight of 165.26 g/mol. Its IUPAC name is azanium 3-propylsulfanylpropanoate.

Molecular Properties

Compound Nameazanium 3-propylsulfanylpropanoate
PubChem CID3079921
Molecular FormulaC6H15NO2S
Molecular Weight165.26 g/mol
Exact Mass165.08
IUPAC Nameazanium 3-propylsulfanylpropanoate
SMILESCCCSCCC(=O)[O-].[NH4+]
InChIInChI=1S/C6H12O2S.H3N/c1-2-4-9-5-3-6(7)8;/h2-5H2,1H3,(H,7,8);1H3
InChIKeyNPBLQFWIVQVLHD-UHFFFAOYSA-N
XLogP0.65
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 50.65
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-propylsulfanylpropanoate?
The IUPAC name of azanium 3-propylsulfanylpropanoate (CID 3079921) is azanium 3-propylsulfanylpropanoate.
What is the SMILES notation for azanium 3-propylsulfanylpropanoate?
The canonical SMILES for azanium 3-propylsulfanylpropanoate is CCCSCCC(=O)[O-].[NH4+].
What is the InChIKey of azanium 3-propylsulfanylpropanoate?
The InChIKey is NPBLQFWIVQVLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S.H3N/c1-2-4-9-5-3-6(7)8;/h2-5H2,1H3,(H,7,8);1H3.
What are the key properties of azanium 3-propylsulfanylpropanoate?
azanium 3-propylsulfanylpropanoate has a molecular weight of 165.26 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-propylsulfanylpropanoate is sourced from PubChem (CID 3079921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).