[1-[(4-methylbenzoyl)amino]-1-methylsulfanyl-3-oxo-3-phenylprop-1-en-2-yl]-triphenylphosphanium iodide

C36H31INO2PS — CID 42917227

IUPAC[1-[(4-methylbenzoyl)amino]-1-methylsulfanyl-3-oxo-3-phenylprop-1-en-2-yl]-triphenylphosphanium iodide
SMILESCSC(NC(=O)c1ccc(C)cc1)=C(C(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C36H30NO2PS.HI/c1-27-23-25-29(26-24-27)35(39)37-36(41-2)34(33(38)28-15-7-3-8-16-28)40(30-17-9-4-10-18-30,31-19-11-5-12-20-31)32-21-13-6-14-22-32;/h3-26H,1-2H3;1H
InChIKeyOSAHXNRGOOEVSC-UHFFFAOYSA-N
MW699.59 g/mol
LogP4.14
Rot. Bonds9

About [1-[(4-methylbenzoyl)amino]-1-methylsulfanyl-3-oxo-3-phenylprop-1-en-2-yl]-triphenylphosphanium iodide

[1-[(4-methylbenzoyl)amino]-1-methylsulfanyl-3-oxo-3-phenylprop-1-en-2-yl]-triphenylphosphanium iodide (PubChem CID 42917227) has the molecular formula C36H31INO2PS and a molecular weight of 699.59 g/mol. Its IUPAC name is [1-[(4-methylbenzoyl)amino]-1-methylsulfanyl-3-oxo-3-phenylprop-1-en-2-yl]-triphenylphosphanium iodide.

Molecular Properties

Compound Name[1-[(4-methylbenzoyl)amino]-1-methylsulfanyl-3-oxo-3-phenylprop-1-en-2-yl]-triphenylphosphanium iodide
PubChem CID42917227
Molecular FormulaC36H31INO2PS
Molecular Weight699.59 g/mol
Exact Mass699.09
IUPAC Name[1-[(4-methylbenzoyl)amino]-1-methylsulfanyl-3-oxo-3-phenylprop-1-en-2-yl]-triphenylphosphanium iodide
SMILESCSC(NC(=O)c1ccc(C)cc1)=C(C(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C36H30NO2PS.HI/c1-27-23-25-29(26-24-27)35(39)37-36(41-2)34(33(38)28-15-7-3-8-16-28)40(30-17-9-4-10-18-30,31-19-11-5-12-20-31)32-21-13-6-14-22-32;/h3-26H,1-2H3;1H
InChIKeyOSAHXNRGOOEVSC-UHFFFAOYSA-N
XLogP4.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.59
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-methylbenzoyl)amino]-1-methylsulfanyl-3-oxo-3-phenylprop-1-en-2-yl]-triphenylphosphanium iodide?
The IUPAC name of [1-[(4-methylbenzoyl)amino]-1-methylsulfanyl-3-oxo-3-phenylprop-1-en-2-yl]-triphenylphosphanium iodide (CID 42917227) is [1-[(4-methylbenzoyl)amino]-1-methylsulfanyl-3-oxo-3-phenylprop-1-en-2-yl]-triphenylphosphanium iodide.
What is the SMILES notation for [1-[(4-methylbenzoyl)amino]-1-methylsulfanyl-3-oxo-3-phenylprop-1-en-2-yl]-triphenylphosphanium iodide?
The canonical SMILES for [1-[(4-methylbenzoyl)amino]-1-methylsulfanyl-3-oxo-3-phenylprop-1-en-2-yl]-triphenylphosphanium iodide is CSC(NC(=O)c1ccc(C)cc1)=C(C(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-].
What is the InChIKey of [1-[(4-methylbenzoyl)amino]-1-methylsulfanyl-3-oxo-3-phenylprop-1-en-2-yl]-triphenylphosphanium iodide?
The InChIKey is OSAHXNRGOOEVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30NO2PS.HI/c1-27-23-25-29(26-24-27)35(39)37-36(41-2)34(33(38)28-15-7-3-8-16-28)40(30-17-9-4-10-18-30,31-19-11-5-12-20-31)32-21-13-6-14-22-32;/h3-26H,1-2H3;1H.
What are the key properties of [1-[(4-methylbenzoyl)amino]-1-methylsulfanyl-3-oxo-3-phenylprop-1-en-2-yl]-triphenylphosphanium iodide?
[1-[(4-methylbenzoyl)amino]-1-methylsulfanyl-3-oxo-3-phenylprop-1-en-2-yl]-triphenylphosphanium iodide has a molecular weight of 699.59 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methylbenzoyl)amino]-1-methylsulfanyl-3-oxo-3-phenylprop-1-en-2-yl]-triphenylphosphanium iodide is sourced from PubChem (CID 42917227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).