[(Z)-1-amino-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium iodide

C23H23INO2PS — CID 75366404

IUPAC[(Z)-1-amino-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium iodide
SMILESCOC(=O)/C(=C(\N)SC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C23H22NO2PS.HI/c1-26-23(25)21(22(24)28-2)27(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;/h3-17H,1-2H3,(H-,24,25);1H
InChIKeyRZXLDRZWWAXCBV-UHFFFAOYSA-N
MW535.39 g/mol
LogP0.65
Rot. Bonds6

About [(Z)-1-amino-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium iodide

[(Z)-1-amino-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium iodide (PubChem CID 75366404) has the molecular formula C23H23INO2PS and a molecular weight of 535.39 g/mol. Its IUPAC name is [(Z)-1-amino-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium iodide.

Molecular Properties

Compound Name[(Z)-1-amino-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium iodide
PubChem CID75366404
Molecular FormulaC23H23INO2PS
Molecular Weight535.39 g/mol
Exact Mass535.02
IUPAC Name[(Z)-1-amino-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium iodide
SMILESCOC(=O)/C(=C(\N)SC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C23H22NO2PS.HI/c1-26-23(25)21(22(24)28-2)27(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;/h3-17H,1-2H3,(H-,24,25);1H
InChIKeyRZXLDRZWWAXCBV-UHFFFAOYSA-N
XLogP0.65
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.39
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(Z)-1-amino-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium iodide?
The IUPAC name of [(Z)-1-amino-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium iodide (CID 75366404) is [(Z)-1-amino-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium iodide.
What is the SMILES notation for [(Z)-1-amino-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium iodide?
The canonical SMILES for [(Z)-1-amino-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium iodide is COC(=O)/C(=C(\N)SC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-].
What is the InChIKey of [(Z)-1-amino-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium iodide?
The InChIKey is RZXLDRZWWAXCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22NO2PS.HI/c1-26-23(25)21(22(24)28-2)27(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;/h3-17H,1-2H3,(H-,24,25);1H.
What are the key properties of [(Z)-1-amino-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium iodide?
[(Z)-1-amino-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium iodide has a molecular weight of 535.39 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-amino-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium iodide is sourced from PubChem (CID 75366404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).