1-(1-aminoethylamino)ethylsulfanylphosphonic acid

C4H13N2O3PS — CID 87343863

IUPAC1-(1-aminoethylamino)ethylsulfanylphosphonic acid
SMILESCC(N)NC(C)SP(=O)(O)O
InChIInChI=1S/C4H13N2O3PS/c1-3(5)6-4(2)11-10(7,8)9/h3-4,6H,5H2,1-2H3,(H2,7,8,9)
InChIKeyOBPJRLJCFQKQHY-UHFFFAOYSA-N
MW200.20 g/mol
LogP0.05
Rot. Bonds4

About 1-(1-aminoethylamino)ethylsulfanylphosphonic acid

1-(1-aminoethylamino)ethylsulfanylphosphonic acid (PubChem CID 87343863) has the molecular formula C4H13N2O3PS and a molecular weight of 200.20 g/mol. Its IUPAC name is 1-(1-aminoethylamino)ethylsulfanylphosphonic acid.

Molecular Properties

Compound Name1-(1-aminoethylamino)ethylsulfanylphosphonic acid
PubChem CID87343863
Molecular FormulaC4H13N2O3PS
Molecular Weight200.20 g/mol
Exact Mass200.04
IUPAC Name1-(1-aminoethylamino)ethylsulfanylphosphonic acid
SMILESCC(N)NC(C)SP(=O)(O)O
InChIInChI=1S/C4H13N2O3PS/c1-3(5)6-4(2)11-10(7,8)9/h3-4,6H,5H2,1-2H3,(H2,7,8,9)
InChIKeyOBPJRLJCFQKQHY-UHFFFAOYSA-N
XLogP0.05
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-aminoethyl]phosphonic acid;hydrochloride
CID 88516256
bis(propan-2-ylsulfanyl)phosphinic acid
CID 12518112
difluoromethylsulfanylphosphonic acid
CID 91266269
1-[ethyl(methylamino)amino]ethylsulfanylphosphonic acid
CID 174388089
[(2R)-2-aminopropyl]phosphonic acid
CID 92524852
aminophosphonic acid;(2R)-2-aminopropanoic acid
CID 118047649
dihydrogen phosphate;tetramethylphosphanium
CID 71359633
phosphoric acid;2-(propan-2-yldisulfanyl)propane
CID 174843225
1-[[(2R)-2-aminopropanoyl]amino]propylphosphonic acid
CID 11820419
1-[[(2S)-2-aminopropanoyl]amino]ethylphosphonic acid
CID 12757031
(2-aminopropylamino)methylphosphonic acid
CID 174921252
methanamine;phosphoric acid
CID 173433743

Frequently Asked Questions

What is the IUPAC name of 1-(1-aminoethylamino)ethylsulfanylphosphonic acid?
The IUPAC name of 1-(1-aminoethylamino)ethylsulfanylphosphonic acid (CID 87343863) is 1-(1-aminoethylamino)ethylsulfanylphosphonic acid.
What is the SMILES notation for 1-(1-aminoethylamino)ethylsulfanylphosphonic acid?
The canonical SMILES for 1-(1-aminoethylamino)ethylsulfanylphosphonic acid is CC(N)NC(C)SP(=O)(O)O.
What is the InChIKey of 1-(1-aminoethylamino)ethylsulfanylphosphonic acid?
The InChIKey is OBPJRLJCFQKQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H13N2O3PS/c1-3(5)6-4(2)11-10(7,8)9/h3-4,6H,5H2,1-2H3,(H2,7,8,9).
What are the key properties of 1-(1-aminoethylamino)ethylsulfanylphosphonic acid?
1-(1-aminoethylamino)ethylsulfanylphosphonic acid has a molecular weight of 200.20 g/mol, XLogP of 0.05, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminoethylamino)ethylsulfanylphosphonic acid is sourced from PubChem (CID 87343863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).