2,2-bis(diphenylphosphanyl)ethanedithioate

C26H21P2S2- — CID 102010379

IUPAC2,2-bis(diphenylphosphanyl)ethanedithioate
SMILESS=C([S-])C(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22P2S2/c29-26(30)25(27(21-13-5-1-6-14-21)22-15-7-2-8-16-22)28(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,25H,(H,29,30)/p-1
InChIKeyFXCRSNAWPDAKOT-UHFFFAOYSA-M
MW459.54 g/mol
LogP5.45
Rot. Bonds7

About 2,2-bis(diphenylphosphanyl)ethanedithioate

2,2-bis(diphenylphosphanyl)ethanedithioate (PubChem CID 102010379) has the molecular formula C26H21P2S2- and a molecular weight of 459.54 g/mol. Its IUPAC name is 2,2-bis(diphenylphosphanyl)ethanedithioate.

Molecular Properties

Compound Name2,2-bis(diphenylphosphanyl)ethanedithioate
PubChem CID102010379
Molecular FormulaC26H21P2S2-
Molecular Weight459.54 g/mol
Exact Mass459.06
IUPAC Name2,2-bis(diphenylphosphanyl)ethanedithioate
SMILESS=C([S-])C(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22P2S2/c29-26(30)25(27(21-13-5-1-6-14-21)22-15-7-2-8-16-22)28(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,25H,(H,29,30)/p-1
InChIKeyFXCRSNAWPDAKOT-UHFFFAOYSA-M
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-diphenylphosphanylethane-1,1,2-triol
CID 174746690
[(2R,3R)-3-diphenylphosphanylbutan-2-yl]-diphenylphosphane
CID 2724948
bis(N,N-dimethylcarbamodithioate);[(1R)-2-diphenylphosphanyl-1-phenylethyl]-diphenylphosphane;ruthenium(2+)
CID 11967242
1-diphenylphosphanylethanesulfonic acid
CID 19437390
1-diphenylphosphanyl-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
CID 87190189
thiourea;triphenylphosphane
CID 21285879
diphenyl-[1,4,4-tris(diphenylphosphanyl)butyl]phosphane
CID 10898452
bis[bis(diphenylphosphanyl)methyl]mercury
CID 71335163
iron dihydride;tetrakis(triphenylphosphane)
CID 172730134
2-diphenylphosphanylpropanoic acid
CID 14902743
[(2S,3S)-3-diphenylphosphanylbutan-2-yl]-diphenylphosphane;perchloric acid
CID 157197729
[3-(1-diphenylphosphanylethyl)-3,4-dimethylpentan-2-yl]-diphenylphosphane
CID 22672805

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(diphenylphosphanyl)ethanedithioate?
The IUPAC name of 2,2-bis(diphenylphosphanyl)ethanedithioate (CID 102010379) is 2,2-bis(diphenylphosphanyl)ethanedithioate.
What is the SMILES notation for 2,2-bis(diphenylphosphanyl)ethanedithioate?
The canonical SMILES for 2,2-bis(diphenylphosphanyl)ethanedithioate is S=C([S-])C(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2-bis(diphenylphosphanyl)ethanedithioate?
The InChIKey is FXCRSNAWPDAKOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H22P2S2/c29-26(30)25(27(21-13-5-1-6-14-21)22-15-7-2-8-16-22)28(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,25H,(H,29,30)/p-1.
What are the key properties of 2,2-bis(diphenylphosphanyl)ethanedithioate?
2,2-bis(diphenylphosphanyl)ethanedithioate has a molecular weight of 459.54 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(diphenylphosphanyl)ethanedithioate is sourced from PubChem (CID 102010379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).