N-[2-(disulfanyl)ethoxy-methylphosphoryl]-1-phenylmethanamine

C10H16NO2PS2 — CID 145193037

IUPACN-[2-(disulfanyl)ethoxy-methylphosphoryl]-1-phenylmethanamine
SMILESCP(=O)(NCc1ccccc1)OCCSS
InChIInChI=1S/C10H16NO2PS2/c1-14(12,13-7-8-16-15)11-9-10-5-3-2-4-6-10/h2-6,15H,7-9H2,1H3,(H,11,12)
InChIKeyHMHTXJVSKHUJDX-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.19
Rot. Bonds7

About N-[2-(disulfanyl)ethoxy-methylphosphoryl]-1-phenylmethanamine

N-[2-(disulfanyl)ethoxy-methylphosphoryl]-1-phenylmethanamine (PubChem CID 145193037) has the molecular formula C10H16NO2PS2 and a molecular weight of 277.35 g/mol. Its IUPAC name is N-[2-(disulfanyl)ethoxy-methylphosphoryl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[2-(disulfanyl)ethoxy-methylphosphoryl]-1-phenylmethanamine
PubChem CID145193037
Molecular FormulaC10H16NO2PS2
Molecular Weight277.35 g/mol
Exact Mass277.04
IUPAC NameN-[2-(disulfanyl)ethoxy-methylphosphoryl]-1-phenylmethanamine
SMILESCP(=O)(NCc1ccccc1)OCCSS
InChIInChI=1S/C10H16NO2PS2/c1-14(12,13-7-8-16-15)11-9-10-5-3-2-4-6-10/h2-6,15H,7-9H2,1H3,(H,11,12)
InChIKeyHMHTXJVSKHUJDX-UHFFFAOYSA-N
XLogP3.19
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[2-(disulfanyl)ethoxy-methylphosphoryl]-1-phenylmethanamine 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 N-[2-(disulfanyl)ethoxy-methylphosphoryl]-1-phenylmethanamine?
The IUPAC name of N-[2-(disulfanyl)ethoxy-methylphosphoryl]-1-phenylmethanamine (CID 145193037) is N-[2-(disulfanyl)ethoxy-methylphosphoryl]-1-phenylmethanamine.
What is the SMILES notation for N-[2-(disulfanyl)ethoxy-methylphosphoryl]-1-phenylmethanamine?
The canonical SMILES for N-[2-(disulfanyl)ethoxy-methylphosphoryl]-1-phenylmethanamine is CP(=O)(NCc1ccccc1)OCCSS.
What is the InChIKey of N-[2-(disulfanyl)ethoxy-methylphosphoryl]-1-phenylmethanamine?
The InChIKey is HMHTXJVSKHUJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16NO2PS2/c1-14(12,13-7-8-16-15)11-9-10-5-3-2-4-6-10/h2-6,15H,7-9H2,1H3,(H,11,12).
What are the key properties of N-[2-(disulfanyl)ethoxy-methylphosphoryl]-1-phenylmethanamine?
N-[2-(disulfanyl)ethoxy-methylphosphoryl]-1-phenylmethanamine has a molecular weight of 277.35 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(disulfanyl)ethoxy-methylphosphoryl]-1-phenylmethanamine is sourced from PubChem (CID 145193037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).