N-(2-benzylsulfanylethyl)-2-diphenylphosphoryl-N-methylethanamine

C24H28NOPS — CID 118584966

IUPACN-(2-benzylsulfanylethyl)-2-diphenylphosphoryl-N-methylethanamine
SMILESCN(CCSCc1ccccc1)CCP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H28NOPS/c1-25(18-20-28-21-22-11-5-2-6-12-22)17-19-27(26,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16H,17-21H2,1H3
InChIKeyBEMBZKMRJBQTSW-UHFFFAOYSA-N
MW409.54 g/mol
LogP4.87
Rot. Bonds10

About N-(2-benzylsulfanylethyl)-2-diphenylphosphoryl-N-methylethanamine

N-(2-benzylsulfanylethyl)-2-diphenylphosphoryl-N-methylethanamine (PubChem CID 118584966) has the molecular formula C24H28NOPS and a molecular weight of 409.54 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-diphenylphosphoryl-N-methylethanamine.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-diphenylphosphoryl-N-methylethanamine
PubChem CID118584966
Molecular FormulaC24H28NOPS
Molecular Weight409.54 g/mol
Exact Mass409.16
IUPAC NameN-(2-benzylsulfanylethyl)-2-diphenylphosphoryl-N-methylethanamine
SMILESCN(CCSCc1ccccc1)CCP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H28NOPS/c1-25(18-20-28-21-22-11-5-2-6-12-22)17-19-27(26,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16H,17-21H2,1H3
InChIKeyBEMBZKMRJBQTSW-UHFFFAOYSA-N
XLogP4.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-2-diphenylphosphoryl-N-methylethanamine?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-diphenylphosphoryl-N-methylethanamine (CID 118584966) is N-(2-benzylsulfanylethyl)-2-diphenylphosphoryl-N-methylethanamine.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-diphenylphosphoryl-N-methylethanamine?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-diphenylphosphoryl-N-methylethanamine is CN(CCSCc1ccccc1)CCP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-diphenylphosphoryl-N-methylethanamine?
The InChIKey is BEMBZKMRJBQTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28NOPS/c1-25(18-20-28-21-22-11-5-2-6-12-22)17-19-27(26,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16H,17-21H2,1H3.
What are the key properties of N-(2-benzylsulfanylethyl)-2-diphenylphosphoryl-N-methylethanamine?
N-(2-benzylsulfanylethyl)-2-diphenylphosphoryl-N-methylethanamine has a molecular weight of 409.54 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-diphenylphosphoryl-N-methylethanamine is sourced from PubChem (CID 118584966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).