(5-benzylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium chloride

C34H27ClNPS2 — CID 45046562

IUPAC(5-benzylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium chloride
SMILES[Cl-].c1ccc(CSc2sc(-c3ccccc3)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H27NPS2.ClH/c1-6-16-27(17-7-1)26-37-34-32(35-33(38-34)28-18-8-2-9-19-28)36(29-20-10-3-11-21-29,30-22-12-4-13-23-30)31-24-14-5-15-25-31;/h1-25H,26H2;1H/q+1;/p-1
InChIKeyUVTKJYWRCVNVFE-UHFFFAOYSA-M
MW580.16 g/mol
LogP4.73
Rot. Bonds8

About (5-benzylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium chloride

(5-benzylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium chloride (PubChem CID 45046562) has the molecular formula C34H27ClNPS2 and a molecular weight of 580.16 g/mol. Its IUPAC name is (5-benzylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium chloride.

Molecular Properties

Compound Name(5-benzylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium chloride
PubChem CID45046562
Molecular FormulaC34H27ClNPS2
Molecular Weight580.16 g/mol
Exact Mass579.10
IUPAC Name(5-benzylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium chloride
SMILES[Cl-].c1ccc(CSc2sc(-c3ccccc3)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H27NPS2.ClH/c1-6-16-27(17-7-1)26-37-34-32(35-33(38-34)28-18-8-2-9-19-28)36(29-20-10-3-11-21-29,30-22-12-4-13-23-30)31-24-14-5-15-25-31;/h1-25H,26H2;1H/q+1;/p-1
InChIKeyUVTKJYWRCVNVFE-UHFFFAOYSA-M
XLogP4.73
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.16
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-benzylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium chloride?
The IUPAC name of (5-benzylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium chloride (CID 45046562) is (5-benzylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium chloride.
What is the SMILES notation for (5-benzylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium chloride?
The canonical SMILES for (5-benzylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium chloride is [Cl-].c1ccc(CSc2sc(-c3ccccc3)nc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (5-benzylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium chloride?
The InChIKey is UVTKJYWRCVNVFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H27NPS2.ClH/c1-6-16-27(17-7-1)26-37-34-32(35-33(38-34)28-18-8-2-9-19-28)36(29-20-10-3-11-21-29,30-22-12-4-13-23-30)31-24-14-5-15-25-31;/h1-25H,26H2;1H/q+1;/p-1.
What are the key properties of (5-benzylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium chloride?
(5-benzylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium chloride has a molecular weight of 580.16 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzylsulfanyl-2-phenyl-1,3-thiazol-4-yl)-triphenylphosphanium chloride is sourced from PubChem (CID 45046562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).