S-(2-diphenylphosphanylphenyl) ethanethioate

C20H17OPS — CID 59202684

IUPACS-(2-diphenylphosphanylphenyl) ethanethioate
SMILESCC(=O)Sc1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H17OPS/c1-16(21)23-20-15-9-8-14-19(20)22(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15H,1H3
InChIKeyFMUYEIJLIDWFGQ-UHFFFAOYSA-N
MW336.40 g/mol
LogP4.08
Rot. Bonds4

About S-(2-diphenylphosphanylphenyl) ethanethioate

S-(2-diphenylphosphanylphenyl) ethanethioate (PubChem CID 59202684) has the molecular formula C20H17OPS and a molecular weight of 336.40 g/mol. Its IUPAC name is S-(2-diphenylphosphanylphenyl) ethanethioate.

Molecular Properties

Compound NameS-(2-diphenylphosphanylphenyl) ethanethioate
PubChem CID59202684
Molecular FormulaC20H17OPS
Molecular Weight336.40 g/mol
Exact Mass336.07
IUPAC NameS-(2-diphenylphosphanylphenyl) ethanethioate
SMILESCC(=O)Sc1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H17OPS/c1-16(21)23-20-15-9-8-14-19(20)22(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15H,1H3
InChIKeyFMUYEIJLIDWFGQ-UHFFFAOYSA-N
XLogP4.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-diphenylphosphanylphenyl) ethanethioate?
The IUPAC name of S-(2-diphenylphosphanylphenyl) ethanethioate (CID 59202684) is S-(2-diphenylphosphanylphenyl) ethanethioate.
What is the SMILES notation for S-(2-diphenylphosphanylphenyl) ethanethioate?
The canonical SMILES for S-(2-diphenylphosphanylphenyl) ethanethioate is CC(=O)Sc1ccccc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of S-(2-diphenylphosphanylphenyl) ethanethioate?
The InChIKey is FMUYEIJLIDWFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17OPS/c1-16(21)23-20-15-9-8-14-19(20)22(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15H,1H3.
What are the key properties of S-(2-diphenylphosphanylphenyl) ethanethioate?
S-(2-diphenylphosphanylphenyl) ethanethioate has a molecular weight of 336.40 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-diphenylphosphanylphenyl) ethanethioate is sourced from PubChem (CID 59202684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).