2-[3-(2-phosphonosulfanylethylamino)propylamino]ethylsulfanylphosphonic acid

C7H20N2O6P2S2 — CID 169432916

IUPAC2-[3-(2-phosphonosulfanylethylamino)propylamino]ethylsulfanylphosphonic acid
SMILESO=P(O)(O)SCCNCCCNCCSP(=O)(O)O
InChIInChI=1S/C7H20N2O6P2S2/c10-16(11,12)18-6-4-8-2-1-3-9-5-7-19-17(13,14)15/h8-9H,1-7H2,(H2,10,11,12)(H2,13,14,15)
InChIKeyYTHFEPVSIMCCFM-UHFFFAOYSA-N
MW354.33 g/mol
LogP0.21
Rot. Bonds12

About 2-[3-(2-phosphonosulfanylethylamino)propylamino]ethylsulfanylphosphonic acid

2-[3-(2-phosphonosulfanylethylamino)propylamino]ethylsulfanylphosphonic acid (PubChem CID 169432916) has the molecular formula C7H20N2O6P2S2 and a molecular weight of 354.33 g/mol. Its IUPAC name is 2-[3-(2-phosphonosulfanylethylamino)propylamino]ethylsulfanylphosphonic acid.

Molecular Properties

Compound Name2-[3-(2-phosphonosulfanylethylamino)propylamino]ethylsulfanylphosphonic acid
PubChem CID169432916
Molecular FormulaC7H20N2O6P2S2
Molecular Weight354.33 g/mol
Exact Mass354.02
IUPAC Name2-[3-(2-phosphonosulfanylethylamino)propylamino]ethylsulfanylphosphonic acid
SMILESO=P(O)(O)SCCNCCCNCCSP(=O)(O)O
InChIInChI=1S/C7H20N2O6P2S2/c10-16(11,12)18-6-4-8-2-1-3-9-5-7-19-17(13,14)15/h8-9H,1-7H2,(H2,10,11,12)(H2,13,14,15)
InChIKeyYTHFEPVSIMCCFM-UHFFFAOYSA-N
XLogP0.21
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.33
LogP ≤ 50.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-(2-phosphonosulfanylethylamino)propylamino]ethylsulfanylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-phosphonosulfanylethylamino)propylamino]ethylsulfanylphosphonic acid?
The IUPAC name of 2-[3-(2-phosphonosulfanylethylamino)propylamino]ethylsulfanylphosphonic acid (CID 169432916) is 2-[3-(2-phosphonosulfanylethylamino)propylamino]ethylsulfanylphosphonic acid.
What is the SMILES notation for 2-[3-(2-phosphonosulfanylethylamino)propylamino]ethylsulfanylphosphonic acid?
The canonical SMILES for 2-[3-(2-phosphonosulfanylethylamino)propylamino]ethylsulfanylphosphonic acid is O=P(O)(O)SCCNCCCNCCSP(=O)(O)O.
What is the InChIKey of 2-[3-(2-phosphonosulfanylethylamino)propylamino]ethylsulfanylphosphonic acid?
The InChIKey is YTHFEPVSIMCCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H20N2O6P2S2/c10-16(11,12)18-6-4-8-2-1-3-9-5-7-19-17(13,14)15/h8-9H,1-7H2,(H2,10,11,12)(H2,13,14,15).
What are the key properties of 2-[3-(2-phosphonosulfanylethylamino)propylamino]ethylsulfanylphosphonic acid?
2-[3-(2-phosphonosulfanylethylamino)propylamino]ethylsulfanylphosphonic acid has a molecular weight of 354.33 g/mol, XLogP of 0.21, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-phosphonosulfanylethylamino)propylamino]ethylsulfanylphosphonic acid is sourced from PubChem (CID 169432916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).