triphenyl-(2-phenyl-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl)phosphanium iodide

C30H25INPS2 — CID 2828947

IUPACtriphenyl-(2-phenyl-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl)phosphanium iodide
SMILESC=CCSc1sc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C30H25NPS2.HI/c1-2-23-33-30-28(31-29(34-30)24-15-7-3-8-16-24)32(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27;/h2-22H,1,23H2;1H/q+1;/p-1
InChIKeyCKCOFXRRFONZKG-UHFFFAOYSA-M
MW621.55 g/mol
LogP3.71
Rot. Bonds8

About triphenyl-(2-phenyl-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl)phosphanium iodide

triphenyl-(2-phenyl-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl)phosphanium iodide (PubChem CID 2828947) has the molecular formula C30H25INPS2 and a molecular weight of 621.55 g/mol. Its IUPAC name is triphenyl-(2-phenyl-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl)phosphanium iodide.

Molecular Properties

Compound Nametriphenyl-(2-phenyl-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl)phosphanium iodide
PubChem CID2828947
Molecular FormulaC30H25INPS2
Molecular Weight621.55 g/mol
Exact Mass621.02
IUPAC Nametriphenyl-(2-phenyl-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl)phosphanium iodide
SMILESC=CCSc1sc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C30H25NPS2.HI/c1-2-23-33-30-28(31-29(34-30)24-15-7-3-8-16-24)32(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27;/h2-22H,1,23H2;1H/q+1;/p-1
InChIKeyCKCOFXRRFONZKG-UHFFFAOYSA-M
XLogP3.71
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.55
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triphenyl-(2-phenyl-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl)phosphanium iodide?
The IUPAC name of triphenyl-(2-phenyl-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl)phosphanium iodide (CID 2828947) is triphenyl-(2-phenyl-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl)phosphanium iodide.
What is the SMILES notation for triphenyl-(2-phenyl-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl)phosphanium iodide?
The canonical SMILES for triphenyl-(2-phenyl-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl)phosphanium iodide is C=CCSc1sc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-].
What is the InChIKey of triphenyl-(2-phenyl-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl)phosphanium iodide?
The InChIKey is CKCOFXRRFONZKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H25NPS2.HI/c1-2-23-33-30-28(31-29(34-30)24-15-7-3-8-16-24)32(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27;/h2-22H,1,23H2;1H/q+1;/p-1.
What are the key properties of triphenyl-(2-phenyl-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl)phosphanium iodide?
triphenyl-(2-phenyl-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl)phosphanium iodide has a molecular weight of 621.55 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triphenyl-(2-phenyl-5-prop-2-enylsulfanyl-1,3-thiazol-4-yl)phosphanium iodide is sourced from PubChem (CID 2828947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).