1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)propane-2-thione

C21H16F3PS — CID 54231803

IUPAC1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)propane-2-thione
SMILESFC(F)(F)C(=S)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16F3PS/c22-21(23,24)20(26)16-25(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H
InChIKeyQJUSSDUAESJMDG-UHFFFAOYSA-N
MW388.39 g/mol
LogP4.71
Rot. Bonds4

About 1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)propane-2-thione

1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)propane-2-thione (PubChem CID 54231803) has the molecular formula C21H16F3PS and a molecular weight of 388.39 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)propane-2-thione.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)propane-2-thione
PubChem CID54231803
Molecular FormulaC21H16F3PS
Molecular Weight388.39 g/mol
Exact Mass388.07
IUPAC Name1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)propane-2-thione
SMILESFC(F)(F)C(=S)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16F3PS/c22-21(23,24)20(26)16-25(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H
InChIKeyQJUSSDUAESJMDG-UHFFFAOYSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)propane-2-thione?
The IUPAC name of 1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)propane-2-thione (CID 54231803) is 1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)propane-2-thione.
What is the SMILES notation for 1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)propane-2-thione?
The canonical SMILES for 1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)propane-2-thione is FC(F)(F)C(=S)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)propane-2-thione?
The InChIKey is QJUSSDUAESJMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3PS/c22-21(23,24)20(26)16-25(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H.
What are the key properties of 1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)propane-2-thione?
1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)propane-2-thione has a molecular weight of 388.39 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(triphenyl-λ5-phosphanylidene)propane-2-thione is sourced from PubChem (CID 54231803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).