4-diethoxyphosphorylsulfanylaniline

C10H16NO3PS — CID 102108061

IUPAC4-diethoxyphosphorylsulfanylaniline
SMILESCCOP(=O)(OCC)Sc1ccc(N)cc1
InChIInChI=1S/C10H16NO3PS/c1-3-13-15(12,14-4-2)16-10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3
InChIKeyIXELDJZJKOXBJX-UHFFFAOYSA-N
MW261.28 g/mol
LogP3.54
Rot. Bonds6

About 4-diethoxyphosphorylsulfanylaniline

4-diethoxyphosphorylsulfanylaniline (PubChem CID 102108061) has the molecular formula C10H16NO3PS and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-diethoxyphosphorylsulfanylaniline.

Molecular Properties

Compound Name4-diethoxyphosphorylsulfanylaniline
PubChem CID102108061
Molecular FormulaC10H16NO3PS
Molecular Weight261.28 g/mol
Exact Mass261.06
IUPAC Name4-diethoxyphosphorylsulfanylaniline
SMILESCCOP(=O)(OCC)Sc1ccc(N)cc1
InChIInChI=1S/C10H16NO3PS/c1-3-13-15(12,14-4-2)16-10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3
InChIKeyIXELDJZJKOXBJX-UHFFFAOYSA-N
XLogP3.54
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-diethoxyphosphorylsulfanylaniline 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 4-diethoxyphosphorylsulfanylaniline?
The IUPAC name of 4-diethoxyphosphorylsulfanylaniline (CID 102108061) is 4-diethoxyphosphorylsulfanylaniline.
What is the SMILES notation for 4-diethoxyphosphorylsulfanylaniline?
The canonical SMILES for 4-diethoxyphosphorylsulfanylaniline is CCOP(=O)(OCC)Sc1ccc(N)cc1.
What is the InChIKey of 4-diethoxyphosphorylsulfanylaniline?
The InChIKey is IXELDJZJKOXBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16NO3PS/c1-3-13-15(12,14-4-2)16-10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3.
What are the key properties of 4-diethoxyphosphorylsulfanylaniline?
4-diethoxyphosphorylsulfanylaniline has a molecular weight of 261.28 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphorylsulfanylaniline is sourced from PubChem (CID 102108061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).