ethoxy-N-(5-methyl-2-methylsulfanylphenyl)-N-propan-2-ylphosphonamidic acid

C13H22NO3PS — CID 154028301

IUPACethoxy-N-(5-methyl-2-methylsulfanylphenyl)-N-propan-2-ylphosphonamidic acid
SMILESCCOP(=O)(O)N(c1cc(C)ccc1SC)C(C)C
InChIInChI=1S/C13H22NO3PS/c1-6-17-18(15,16)14(10(2)3)12-9-11(4)7-8-13(12)19-5/h7-10H,6H2,1-5H3,(H,15,16)
InChIKeyMHZBQCJCALXLEK-UHFFFAOYSA-N
MW303.36 g/mol
LogP4.07
Rot. Bonds6

About ethoxy-N-(5-methyl-2-methylsulfanylphenyl)-N-propan-2-ylphosphonamidic acid

ethoxy-N-(5-methyl-2-methylsulfanylphenyl)-N-propan-2-ylphosphonamidic acid (PubChem CID 154028301) has the molecular formula C13H22NO3PS and a molecular weight of 303.36 g/mol. Its IUPAC name is ethoxy-N-(5-methyl-2-methylsulfanylphenyl)-N-propan-2-ylphosphonamidic acid.

Molecular Properties

Compound Nameethoxy-N-(5-methyl-2-methylsulfanylphenyl)-N-propan-2-ylphosphonamidic acid
PubChem CID154028301
Molecular FormulaC13H22NO3PS
Molecular Weight303.36 g/mol
Exact Mass303.11
IUPAC Nameethoxy-N-(5-methyl-2-methylsulfanylphenyl)-N-propan-2-ylphosphonamidic acid
SMILESCCOP(=O)(O)N(c1cc(C)ccc1SC)C(C)C
InChIInChI=1S/C13H22NO3PS/c1-6-17-18(15,16)14(10(2)3)12-9-11(4)7-8-13(12)19-5/h7-10H,6H2,1-5H3,(H,15,16)
InChIKeyMHZBQCJCALXLEK-UHFFFAOYSA-N
XLogP4.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethoxy-N-(5-methyl-2-methylsulfanylphenyl)-N-propan-2-ylphosphonamidic 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 ethoxy-N-(5-methyl-2-methylsulfanylphenyl)-N-propan-2-ylphosphonamidic acid?
The IUPAC name of ethoxy-N-(5-methyl-2-methylsulfanylphenyl)-N-propan-2-ylphosphonamidic acid (CID 154028301) is ethoxy-N-(5-methyl-2-methylsulfanylphenyl)-N-propan-2-ylphosphonamidic acid.
What is the SMILES notation for ethoxy-N-(5-methyl-2-methylsulfanylphenyl)-N-propan-2-ylphosphonamidic acid?
The canonical SMILES for ethoxy-N-(5-methyl-2-methylsulfanylphenyl)-N-propan-2-ylphosphonamidic acid is CCOP(=O)(O)N(c1cc(C)ccc1SC)C(C)C.
What is the InChIKey of ethoxy-N-(5-methyl-2-methylsulfanylphenyl)-N-propan-2-ylphosphonamidic acid?
The InChIKey is MHZBQCJCALXLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22NO3PS/c1-6-17-18(15,16)14(10(2)3)12-9-11(4)7-8-13(12)19-5/h7-10H,6H2,1-5H3,(H,15,16).
What are the key properties of ethoxy-N-(5-methyl-2-methylsulfanylphenyl)-N-propan-2-ylphosphonamidic acid?
ethoxy-N-(5-methyl-2-methylsulfanylphenyl)-N-propan-2-ylphosphonamidic acid has a molecular weight of 303.36 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-N-(5-methyl-2-methylsulfanylphenyl)-N-propan-2-ylphosphonamidic acid is sourced from PubChem (CID 154028301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).