2-(2-phosphonosulfanylethylamino)ethylsulfanylphosphonic acid

C4H13NO6P2S2 — CID 3078750

IUPAC2-(2-phosphonosulfanylethylamino)ethylsulfanylphosphonic acid
SMILESO=P(O)(O)SCCNCCSP(=O)(O)O
InChIInChI=1S/C4H13NO6P2S2/c6-12(7,8)14-3-1-5-2-4-15-13(9,10)11/h5H,1-4H2,(H2,6,7,8)(H2,9,10,11)
InChIKeyBSYDSZJNEYXRQH-UHFFFAOYSA-N
MW297.23 g/mol
LogP0.23
Rot. Bonds8

About 2-(2-phosphonosulfanylethylamino)ethylsulfanylphosphonic acid

2-(2-phosphonosulfanylethylamino)ethylsulfanylphosphonic acid (PubChem CID 3078750) has the molecular formula C4H13NO6P2S2 and a molecular weight of 297.23 g/mol. Its IUPAC name is 2-(2-phosphonosulfanylethylamino)ethylsulfanylphosphonic acid.

Molecular Properties

Compound Name2-(2-phosphonosulfanylethylamino)ethylsulfanylphosphonic acid
PubChem CID3078750
Molecular FormulaC4H13NO6P2S2
Molecular Weight297.23 g/mol
Exact Mass296.97
IUPAC Name2-(2-phosphonosulfanylethylamino)ethylsulfanylphosphonic acid
SMILESO=P(O)(O)SCCNCCSP(=O)(O)O
InChIInChI=1S/C4H13NO6P2S2/c6-12(7,8)14-3-1-5-2-4-15-13(9,10)11/h5H,1-4H2,(H2,6,7,8)(H2,9,10,11)
InChIKeyBSYDSZJNEYXRQH-UHFFFAOYSA-N
XLogP0.23
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 50.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phosphonosulfanylethylamino)ethylsulfanylphosphonic acid?
The IUPAC name of 2-(2-phosphonosulfanylethylamino)ethylsulfanylphosphonic acid (CID 3078750) is 2-(2-phosphonosulfanylethylamino)ethylsulfanylphosphonic acid.
What is the SMILES notation for 2-(2-phosphonosulfanylethylamino)ethylsulfanylphosphonic acid?
The canonical SMILES for 2-(2-phosphonosulfanylethylamino)ethylsulfanylphosphonic acid is O=P(O)(O)SCCNCCSP(=O)(O)O.
What is the InChIKey of 2-(2-phosphonosulfanylethylamino)ethylsulfanylphosphonic acid?
The InChIKey is BSYDSZJNEYXRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H13NO6P2S2/c6-12(7,8)14-3-1-5-2-4-15-13(9,10)11/h5H,1-4H2,(H2,6,7,8)(H2,9,10,11).
What are the key properties of 2-(2-phosphonosulfanylethylamino)ethylsulfanylphosphonic acid?
2-(2-phosphonosulfanylethylamino)ethylsulfanylphosphonic acid has a molecular weight of 297.23 g/mol, XLogP of 0.23, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phosphonosulfanylethylamino)ethylsulfanylphosphonic acid is sourced from PubChem (CID 3078750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).