[phosphonomethyl(thiolan-3-yl)amino]methylphosphonic acid

C6H15NO6P2S — CID 56977952

IUPAC[phosphonomethyl(thiolan-3-yl)amino]methylphosphonic acid
SMILESO=P(O)(O)CN(CP(=O)(O)O)C1CCSC1
InChIInChI=1S/C6H15NO6P2S/c8-14(9,10)4-7(5-15(11,12)13)6-1-2-16-3-6/h6H,1-5H2,(H2,8,9,10)(H2,11,12,13)
InChIKeyTZXDFBZXOAOBNX-UHFFFAOYSA-N
MW291.20 g/mol
LogP0.06
Rot. Bonds5

About [phosphonomethyl(thiolan-3-yl)amino]methylphosphonic acid

[phosphonomethyl(thiolan-3-yl)amino]methylphosphonic acid (PubChem CID 56977952) has the molecular formula C6H15NO6P2S and a molecular weight of 291.20 g/mol. Its IUPAC name is [phosphonomethyl(thiolan-3-yl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[phosphonomethyl(thiolan-3-yl)amino]methylphosphonic acid
PubChem CID56977952
Molecular FormulaC6H15NO6P2S
Molecular Weight291.20 g/mol
Exact Mass291.01
IUPAC Name[phosphonomethyl(thiolan-3-yl)amino]methylphosphonic acid
SMILESO=P(O)(O)CN(CP(=O)(O)O)C1CCSC1
InChIInChI=1S/C6H15NO6P2S/c8-14(9,10)4-7(5-15(11,12)13)6-1-2-16-3-6/h6H,1-5H2,(H2,8,9,10)(H2,11,12,13)
InChIKeyTZXDFBZXOAOBNX-UHFFFAOYSA-N
XLogP0.06
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [phosphonomethyl(thiolan-3-yl)amino]methylphosphonic 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 [phosphonomethyl(thiolan-3-yl)amino]methylphosphonic acid?
The IUPAC name of [phosphonomethyl(thiolan-3-yl)amino]methylphosphonic acid (CID 56977952) is [phosphonomethyl(thiolan-3-yl)amino]methylphosphonic acid.
What is the SMILES notation for [phosphonomethyl(thiolan-3-yl)amino]methylphosphonic acid?
The canonical SMILES for [phosphonomethyl(thiolan-3-yl)amino]methylphosphonic acid is O=P(O)(O)CN(CP(=O)(O)O)C1CCSC1.
What is the InChIKey of [phosphonomethyl(thiolan-3-yl)amino]methylphosphonic acid?
The InChIKey is TZXDFBZXOAOBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO6P2S/c8-14(9,10)4-7(5-15(11,12)13)6-1-2-16-3-6/h6H,1-5H2,(H2,8,9,10)(H2,11,12,13).
What are the key properties of [phosphonomethyl(thiolan-3-yl)amino]methylphosphonic acid?
[phosphonomethyl(thiolan-3-yl)amino]methylphosphonic acid has a molecular weight of 291.20 g/mol, XLogP of 0.06, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [phosphonomethyl(thiolan-3-yl)amino]methylphosphonic acid is sourced from PubChem (CID 56977952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).