2-(diphenylphosphorylmethylsulfanyl)-1-phenylethanone

C21H19O2PS — CID 12896589

IUPAC2-(diphenylphosphorylmethylsulfanyl)-1-phenylethanone
SMILESO=C(CSCP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19O2PS/c22-21(18-10-4-1-5-11-18)16-25-17-24(23,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2
InChIKeyUJZNNBOALVCRKR-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.57
Rot. Bonds7

About 2-(diphenylphosphorylmethylsulfanyl)-1-phenylethanone

2-(diphenylphosphorylmethylsulfanyl)-1-phenylethanone (PubChem CID 12896589) has the molecular formula C21H19O2PS and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-(diphenylphosphorylmethylsulfanyl)-1-phenylethanone.

Molecular Properties

Compound Name2-(diphenylphosphorylmethylsulfanyl)-1-phenylethanone
PubChem CID12896589
Molecular FormulaC21H19O2PS
Molecular Weight366.42 g/mol
Exact Mass366.08
IUPAC Name2-(diphenylphosphorylmethylsulfanyl)-1-phenylethanone
SMILESO=C(CSCP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19O2PS/c22-21(18-10-4-1-5-11-18)16-25-17-24(23,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2
InChIKeyUJZNNBOALVCRKR-UHFFFAOYSA-N
XLogP4.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diphenylphosphorylmethylsulfanyl)-1-phenylethanone?
The IUPAC name of 2-(diphenylphosphorylmethylsulfanyl)-1-phenylethanone (CID 12896589) is 2-(diphenylphosphorylmethylsulfanyl)-1-phenylethanone.
What is the SMILES notation for 2-(diphenylphosphorylmethylsulfanyl)-1-phenylethanone?
The canonical SMILES for 2-(diphenylphosphorylmethylsulfanyl)-1-phenylethanone is O=C(CSCP(=O)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(diphenylphosphorylmethylsulfanyl)-1-phenylethanone?
The InChIKey is UJZNNBOALVCRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19O2PS/c22-21(18-10-4-1-5-11-18)16-25-17-24(23,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2.
What are the key properties of 2-(diphenylphosphorylmethylsulfanyl)-1-phenylethanone?
2-(diphenylphosphorylmethylsulfanyl)-1-phenylethanone has a molecular weight of 366.42 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diphenylphosphorylmethylsulfanyl)-1-phenylethanone is sourced from PubChem (CID 12896589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).