3,4-bis(diethoxyphosphoryl)-2,5-diethynylthiophene

C16H22O6P2S — CID 102355246

IUPAC3,4-bis(diethoxyphosphoryl)-2,5-diethynylthiophene
SMILESC#Cc1sc(C#C)c(P(=O)(OCC)OCC)c1P(=O)(OCC)OCC
InChIInChI=1S/C16H22O6P2S/c1-7-13-15(23(17,19-9-3)20-10-4)16(14(8-2)25-13)24(18,21-11-5)22-12-6/h1-2H,9-12H2,3-6H3
InChIKeyIDFPMWFLBYAFDH-UHFFFAOYSA-N
MW404.36 g/mol
LogP3.49
Rot. Bonds10

About 3,4-bis(diethoxyphosphoryl)-2,5-diethynylthiophene

3,4-bis(diethoxyphosphoryl)-2,5-diethynylthiophene (PubChem CID 102355246) has the molecular formula C16H22O6P2S and a molecular weight of 404.36 g/mol. Its IUPAC name is 3,4-bis(diethoxyphosphoryl)-2,5-diethynylthiophene.

Molecular Properties

Compound Name3,4-bis(diethoxyphosphoryl)-2,5-diethynylthiophene
PubChem CID102355246
Molecular FormulaC16H22O6P2S
Molecular Weight404.36 g/mol
Exact Mass404.06
IUPAC Name3,4-bis(diethoxyphosphoryl)-2,5-diethynylthiophene
SMILESC#Cc1sc(C#C)c(P(=O)(OCC)OCC)c1P(=O)(OCC)OCC
InChIInChI=1S/C16H22O6P2S/c1-7-13-15(23(17,19-9-3)20-10-4)16(14(8-2)25-13)24(18,21-11-5)22-12-6/h1-2H,9-12H2,3-6H3
InChIKeyIDFPMWFLBYAFDH-UHFFFAOYSA-N
XLogP3.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(diethoxyphosphoryl)-2,5-diethynylthiophene?
The IUPAC name of 3,4-bis(diethoxyphosphoryl)-2,5-diethynylthiophene (CID 102355246) is 3,4-bis(diethoxyphosphoryl)-2,5-diethynylthiophene.
What is the SMILES notation for 3,4-bis(diethoxyphosphoryl)-2,5-diethynylthiophene?
The canonical SMILES for 3,4-bis(diethoxyphosphoryl)-2,5-diethynylthiophene is C#Cc1sc(C#C)c(P(=O)(OCC)OCC)c1P(=O)(OCC)OCC.
What is the InChIKey of 3,4-bis(diethoxyphosphoryl)-2,5-diethynylthiophene?
The InChIKey is IDFPMWFLBYAFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6P2S/c1-7-13-15(23(17,19-9-3)20-10-4)16(14(8-2)25-13)24(18,21-11-5)22-12-6/h1-2H,9-12H2,3-6H3.
What are the key properties of 3,4-bis(diethoxyphosphoryl)-2,5-diethynylthiophene?
3,4-bis(diethoxyphosphoryl)-2,5-diethynylthiophene has a molecular weight of 404.36 g/mol, XLogP of 3.49, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(diethoxyphosphoryl)-2,5-diethynylthiophene is sourced from PubChem (CID 102355246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).