2-triphenylphosphaniumylpentanethioate

C23H23OPS — CID 12561676

IUPAC2-triphenylphosphaniumylpentanethioate
SMILESCCCC(C(=O)[S-])[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23OPS/c1-2-12-22(23(24)26)25(19-13-6-3-7-14-19,20-15-8-4-9-16-20)21-17-10-5-11-18-21/h3-11,13-18,22H,2,12H2,1H3
InChIKeySSCDCWBJDBKFFT-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.22
Rot. Bonds7

About 2-triphenylphosphaniumylpentanethioate

2-triphenylphosphaniumylpentanethioate (PubChem CID 12561676) has the molecular formula C23H23OPS and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-triphenylphosphaniumylpentanethioate.

Molecular Properties

Compound Name2-triphenylphosphaniumylpentanethioate
PubChem CID12561676
Molecular FormulaC23H23OPS
Molecular Weight378.48 g/mol
Exact Mass378.12
IUPAC Name2-triphenylphosphaniumylpentanethioate
SMILESCCCC(C(=O)[S-])[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23OPS/c1-2-12-22(23(24)26)25(19-13-6-3-7-14-19,20-15-8-4-9-16-20)21-17-10-5-11-18-21/h3-11,13-18,22H,2,12H2,1H3
InChIKeySSCDCWBJDBKFFT-UHFFFAOYSA-N
XLogP4.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-triphenylphosphaniumylpentanethioate?
The IUPAC name of 2-triphenylphosphaniumylpentanethioate (CID 12561676) is 2-triphenylphosphaniumylpentanethioate.
What is the SMILES notation for 2-triphenylphosphaniumylpentanethioate?
The canonical SMILES for 2-triphenylphosphaniumylpentanethioate is CCCC(C(=O)[S-])[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-triphenylphosphaniumylpentanethioate?
The InChIKey is SSCDCWBJDBKFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23OPS/c1-2-12-22(23(24)26)25(19-13-6-3-7-14-19,20-15-8-4-9-16-20)21-17-10-5-11-18-21/h3-11,13-18,22H,2,12H2,1H3.
What are the key properties of 2-triphenylphosphaniumylpentanethioate?
2-triphenylphosphaniumylpentanethioate has a molecular weight of 378.48 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-triphenylphosphaniumylpentanethioate is sourced from PubChem (CID 12561676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).