S-(diphenylphosphanylmethyl) 2-acetamidoethanethioate

C17H18NO2PS — CID 11359470

IUPACS-(diphenylphosphanylmethyl) 2-acetamidoethanethioate
SMILESCC(=O)NCC(=O)SCP(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H18NO2PS/c1-14(19)18-12-17(20)22-13-21(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,18,19)
InChIKeyOOYLQGSQILCJKL-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.47
Rot. Bonds6

About S-(diphenylphosphanylmethyl) 2-acetamidoethanethioate

S-(diphenylphosphanylmethyl) 2-acetamidoethanethioate (PubChem CID 11359470) has the molecular formula C17H18NO2PS and a molecular weight of 331.38 g/mol. Its IUPAC name is S-(diphenylphosphanylmethyl) 2-acetamidoethanethioate.

Molecular Properties

Compound NameS-(diphenylphosphanylmethyl) 2-acetamidoethanethioate
PubChem CID11359470
Molecular FormulaC17H18NO2PS
Molecular Weight331.38 g/mol
Exact Mass331.08
IUPAC NameS-(diphenylphosphanylmethyl) 2-acetamidoethanethioate
SMILESCC(=O)NCC(=O)SCP(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H18NO2PS/c1-14(19)18-12-17(20)22-13-21(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,18,19)
InChIKeyOOYLQGSQILCJKL-UHFFFAOYSA-N
XLogP2.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(diphenylphosphanylmethyl) 2-acetamidoethanethioate?
The IUPAC name of S-(diphenylphosphanylmethyl) 2-acetamidoethanethioate (CID 11359470) is S-(diphenylphosphanylmethyl) 2-acetamidoethanethioate.
What is the SMILES notation for S-(diphenylphosphanylmethyl) 2-acetamidoethanethioate?
The canonical SMILES for S-(diphenylphosphanylmethyl) 2-acetamidoethanethioate is CC(=O)NCC(=O)SCP(c1ccccc1)c1ccccc1.
What is the InChIKey of S-(diphenylphosphanylmethyl) 2-acetamidoethanethioate?
The InChIKey is OOYLQGSQILCJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18NO2PS/c1-14(19)18-12-17(20)22-13-21(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,18,19).
What are the key properties of S-(diphenylphosphanylmethyl) 2-acetamidoethanethioate?
S-(diphenylphosphanylmethyl) 2-acetamidoethanethioate has a molecular weight of 331.38 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(diphenylphosphanylmethyl) 2-acetamidoethanethioate is sourced from PubChem (CID 11359470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).