2-methylsulfanyl-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)ethanone

C27H23OPS — CID 12533212

IUPAC2-methylsulfanyl-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)ethanone
SMILESCSC(C(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23OPS/c1-30-27(26(28)22-14-6-2-7-15-22)29(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3
InChIKeyJFIVMJHULJCYTI-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.36
Rot. Bonds6

About 2-methylsulfanyl-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)ethanone

2-methylsulfanyl-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)ethanone (PubChem CID 12533212) has the molecular formula C27H23OPS and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-methylsulfanyl-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)ethanone.

Molecular Properties

Compound Name2-methylsulfanyl-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)ethanone
PubChem CID12533212
Molecular FormulaC27H23OPS
Molecular Weight426.52 g/mol
Exact Mass426.12
IUPAC Name2-methylsulfanyl-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)ethanone
SMILESCSC(C(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23OPS/c1-30-27(26(28)22-14-6-2-7-15-22)29(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3
InChIKeyJFIVMJHULJCYTI-UHFFFAOYSA-N
XLogP5.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylsulfanyl-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)ethanone?
The IUPAC name of 2-methylsulfanyl-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)ethanone (CID 12533212) is 2-methylsulfanyl-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)ethanone.
What is the SMILES notation for 2-methylsulfanyl-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)ethanone?
The canonical SMILES for 2-methylsulfanyl-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)ethanone is CSC(C(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-methylsulfanyl-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)ethanone?
The InChIKey is JFIVMJHULJCYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23OPS/c1-30-27(26(28)22-14-6-2-7-15-22)29(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3.
What are the key properties of 2-methylsulfanyl-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)ethanone?
2-methylsulfanyl-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)ethanone has a molecular weight of 426.52 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)ethanone is sourced from PubChem (CID 12533212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).