(5-ethylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;hydroiodide

C29H26INPS2+ — CID 126959167

IUPAC(5-ethylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;hydroiodide
SMILESCCSc1sc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C29H25NPS2.HI/c1-2-32-29-27(30-28(33-29)23-15-7-3-8-16-23)31(24-17-9-4-10-18-24,25-19-11-5-12-20-25)26-21-13-6-14-22-26;/h3-22H,2H2,1H3;1H/q+1;
InChIKeyRGVNKJORYPXAPJ-UHFFFAOYSA-N
MW610.55 g/mol
LogP7.16
Rot. Bonds7

About (5-ethylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;hydroiodide

(5-ethylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;hydroiodide (PubChem CID 126959167) has the molecular formula C29H26INPS2+ and a molecular weight of 610.55 g/mol. Its IUPAC name is (5-ethylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;hydroiodide.

Molecular Properties

Compound Name(5-ethylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;hydroiodide
PubChem CID126959167
Molecular FormulaC29H26INPS2+
Molecular Weight610.55 g/mol
Exact Mass610.03
IUPAC Name(5-ethylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;hydroiodide
SMILESCCSc1sc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.I
InChIInChI=1S/C29H25NPS2.HI/c1-2-32-29-27(30-28(33-29)23-15-7-3-8-16-23)31(24-17-9-4-10-18-24,25-19-11-5-12-20-25)26-21-13-6-14-22-26;/h3-22H,2H2,1H3;1H/q+1;
InChIKeyRGVNKJORYPXAPJ-UHFFFAOYSA-N
XLogP7.16
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.55
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-ethylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;hydroiodide?
The IUPAC name of (5-ethylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;hydroiodide (CID 126959167) is (5-ethylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;hydroiodide.
What is the SMILES notation for (5-ethylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;hydroiodide?
The canonical SMILES for (5-ethylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;hydroiodide is CCSc1sc(-c2ccccc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.I.
What is the InChIKey of (5-ethylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;hydroiodide?
The InChIKey is RGVNKJORYPXAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NPS2.HI/c1-2-32-29-27(30-28(33-29)23-15-7-3-8-16-23)31(24-17-9-4-10-18-24,25-19-11-5-12-20-25)26-21-13-6-14-22-26;/h3-22H,2H2,1H3;1H/q+1;.
What are the key properties of (5-ethylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;hydroiodide?
(5-ethylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;hydroiodide has a molecular weight of 610.55 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium;hydroiodide is sourced from PubChem (CID 126959167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).