[[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylsulfanylphenyl)methyl]phosphonic acid

C10H14NO5PS2 — CID 155536850

IUPAC[[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylsulfanylphenyl)methyl]phosphonic acid
SMILESCSc1ccc(C(SCC(=O)NO)P(=O)(O)O)cc1
InChIInChI=1S/C10H14NO5PS2/c1-18-8-4-2-7(3-5-8)10(17(14,15)16)19-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)(H2,14,15,16)
InChIKeyHTOYGFWFDNRLAI-UHFFFAOYSA-N
MW323.33 g/mol
LogP1.82
Rot. Bonds6

About [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylsulfanylphenyl)methyl]phosphonic acid

[[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylsulfanylphenyl)methyl]phosphonic acid (PubChem CID 155536850) has the molecular formula C10H14NO5PS2 and a molecular weight of 323.33 g/mol. Its IUPAC name is [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylsulfanylphenyl)methyl]phosphonic acid.

Molecular Properties

Compound Name[[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylsulfanylphenyl)methyl]phosphonic acid
PubChem CID155536850
Molecular FormulaC10H14NO5PS2
Molecular Weight323.33 g/mol
Exact Mass323.01
IUPAC Name[[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylsulfanylphenyl)methyl]phosphonic acid
SMILESCSc1ccc(C(SCC(=O)NO)P(=O)(O)O)cc1
InChIInChI=1S/C10H14NO5PS2/c1-18-8-4-2-7(3-5-8)10(17(14,15)16)19-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)(H2,14,15,16)
InChIKeyHTOYGFWFDNRLAI-UHFFFAOYSA-N
XLogP1.82
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylsulfanylphenyl)methyl]phosphonic 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-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylsulfanylphenyl)methyl]phosphonic acid?
The IUPAC name of [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylsulfanylphenyl)methyl]phosphonic acid (CID 155536850) is [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylsulfanylphenyl)methyl]phosphonic acid.
What is the SMILES notation for [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylsulfanylphenyl)methyl]phosphonic acid?
The canonical SMILES for [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylsulfanylphenyl)methyl]phosphonic acid is CSc1ccc(C(SCC(=O)NO)P(=O)(O)O)cc1.
What is the InChIKey of [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylsulfanylphenyl)methyl]phosphonic acid?
The InChIKey is HTOYGFWFDNRLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO5PS2/c1-18-8-4-2-7(3-5-8)10(17(14,15)16)19-6-9(12)11-13/h2-5,10,13H,6H2,1H3,(H,11,12)(H2,14,15,16).
What are the key properties of [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylsulfanylphenyl)methyl]phosphonic acid?
[[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylsulfanylphenyl)methyl]phosphonic acid has a molecular weight of 323.33 g/mol, XLogP of 1.82, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(hydroxyamino)-2-oxoethyl]sulfanyl-(4-methylsulfanylphenyl)methyl]phosphonic acid is sourced from PubChem (CID 155536850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).