1,2-bis(diphenylphosphanyl)ethane-1,1-dithiol

C26H24P2S2 — CID 88810681

IUPAC1,2-bis(diphenylphosphanyl)ethane-1,1-dithiol
SMILESSC(S)(CP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24P2S2/c29-26(30,28(24-17-9-3-10-18-24)25-19-11-4-12-20-25)21-27(22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-20,29-30H,21H2
InChIKeyNAAQXUVSYZRLHY-UHFFFAOYSA-N
MW462.56 g/mol
LogP5.77
Rot. Bonds7

About 1,2-bis(diphenylphosphanyl)ethane-1,1-dithiol

1,2-bis(diphenylphosphanyl)ethane-1,1-dithiol (PubChem CID 88810681) has the molecular formula C26H24P2S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 1,2-bis(diphenylphosphanyl)ethane-1,1-dithiol.

Molecular Properties

Compound Name1,2-bis(diphenylphosphanyl)ethane-1,1-dithiol
PubChem CID88810681
Molecular FormulaC26H24P2S2
Molecular Weight462.56 g/mol
Exact Mass462.08
IUPAC Name1,2-bis(diphenylphosphanyl)ethane-1,1-dithiol
SMILESSC(S)(CP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24P2S2/c29-26(30,28(24-17-9-3-10-18-24)25-19-11-4-12-20-25)21-27(22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-20,29-30H,21H2
InChIKeyNAAQXUVSYZRLHY-UHFFFAOYSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1,1-dibromo-2-diphenylphosphanylethyl)-diphenylphosphane
CID 21297174
(2,2-dichloro-3-diphenylphosphanylpropyl)-diphenylphosphane;nickel(2+)
CID 131716311
(2,2-dichloro-3-diphenylphosphanylpropyl)-diphenylphosphane;palladium
CID 175711479
[2-(diphenylphosphanylmethyl)-2-ethylbutyl]-diphenylphosphane
CID 22052782
(3-diphenylphosphanyl-2,2-dimethylpropyl)-diphenylphosphane;methane
CID 159058846
2,2-dimethylpropyl(diphenyl)phosphane;formaldehyde;rhodium
CID 88689211
[2,2-bis(diphenylphosphanylmethyl)-3,3-dimethylbutyl]-diphenylphosphane
CID 59318614
diphenylphosphanylmethanethiol
CID 11230015
carbon monoxide;chromium;[3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methylpropyl]-diphenylphosphane
CID 134898996
copper;2-diphenylphosphanylethyl(diphenyl)phosphane
CID 172691884
diphenylphosphanylmethyl(diphenyl)phosphane;ruthenium
CID 87761562
diphenylphosphanylmethyl(diphenyl)phosphane;sulfane
CID 18991635

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(diphenylphosphanyl)ethane-1,1-dithiol?
The IUPAC name of 1,2-bis(diphenylphosphanyl)ethane-1,1-dithiol (CID 88810681) is 1,2-bis(diphenylphosphanyl)ethane-1,1-dithiol.
What is the SMILES notation for 1,2-bis(diphenylphosphanyl)ethane-1,1-dithiol?
The canonical SMILES for 1,2-bis(diphenylphosphanyl)ethane-1,1-dithiol is SC(S)(CP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,2-bis(diphenylphosphanyl)ethane-1,1-dithiol?
The InChIKey is NAAQXUVSYZRLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24P2S2/c29-26(30,28(24-17-9-3-10-18-24)25-19-11-4-12-20-25)21-27(22-13-5-1-6-14-22)23-15-7-2-8-16-23/h1-20,29-30H,21H2.
What are the key properties of 1,2-bis(diphenylphosphanyl)ethane-1,1-dithiol?
1,2-bis(diphenylphosphanyl)ethane-1,1-dithiol has a molecular weight of 462.56 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(diphenylphosphanyl)ethane-1,1-dithiol is sourced from PubChem (CID 88810681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).