3-diethoxyphosphoryl-4-dimethylphosphoryl-2,5-dithiophen-2-ylthiophene

C18H22O4P2S3 — CID 59155947

IUPAC3-diethoxyphosphoryl-4-dimethylphosphoryl-2,5-dithiophen-2-ylthiophene
SMILESCCOP(=O)(OCC)c1c(-c2cccs2)sc(-c2cccs2)c1P(C)(C)=O
InChIInChI=1S/C18H22O4P2S3/c1-5-21-24(20,22-6-2)16-15(23(3,4)19)17(13-9-7-11-25-13)27-18(16)14-10-8-12-26-14/h7-12H,5-6H2,1-4H3
InChIKeyYFEHRCNHTPKOOE-UHFFFAOYSA-N
MW460.52 g/mol
LogP6.34
Rot. Bonds8

About 3-diethoxyphosphoryl-4-dimethylphosphoryl-2,5-dithiophen-2-ylthiophene

3-diethoxyphosphoryl-4-dimethylphosphoryl-2,5-dithiophen-2-ylthiophene (PubChem CID 59155947) has the molecular formula C18H22O4P2S3 and a molecular weight of 460.52 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-4-dimethylphosphoryl-2,5-dithiophen-2-ylthiophene.

Molecular Properties

Compound Name3-diethoxyphosphoryl-4-dimethylphosphoryl-2,5-dithiophen-2-ylthiophene
PubChem CID59155947
Molecular FormulaC18H22O4P2S3
Molecular Weight460.52 g/mol
Exact Mass460.02
IUPAC Name3-diethoxyphosphoryl-4-dimethylphosphoryl-2,5-dithiophen-2-ylthiophene
SMILESCCOP(=O)(OCC)c1c(-c2cccs2)sc(-c2cccs2)c1P(C)(C)=O
InChIInChI=1S/C18H22O4P2S3/c1-5-21-24(20,22-6-2)16-15(23(3,4)19)17(13-9-7-11-25-13)27-18(16)14-10-8-12-26-14/h7-12H,5-6H2,1-4H3
InChIKeyYFEHRCNHTPKOOE-UHFFFAOYSA-N
XLogP6.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.52
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-4-dimethylphosphoryl-2,5-dithiophen-2-ylthiophene?
The IUPAC name of 3-diethoxyphosphoryl-4-dimethylphosphoryl-2,5-dithiophen-2-ylthiophene (CID 59155947) is 3-diethoxyphosphoryl-4-dimethylphosphoryl-2,5-dithiophen-2-ylthiophene.
What is the SMILES notation for 3-diethoxyphosphoryl-4-dimethylphosphoryl-2,5-dithiophen-2-ylthiophene?
The canonical SMILES for 3-diethoxyphosphoryl-4-dimethylphosphoryl-2,5-dithiophen-2-ylthiophene is CCOP(=O)(OCC)c1c(-c2cccs2)sc(-c2cccs2)c1P(C)(C)=O.
What is the InChIKey of 3-diethoxyphosphoryl-4-dimethylphosphoryl-2,5-dithiophen-2-ylthiophene?
The InChIKey is YFEHRCNHTPKOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4P2S3/c1-5-21-24(20,22-6-2)16-15(23(3,4)19)17(13-9-7-11-25-13)27-18(16)14-10-8-12-26-14/h7-12H,5-6H2,1-4H3.
What are the key properties of 3-diethoxyphosphoryl-4-dimethylphosphoryl-2,5-dithiophen-2-ylthiophene?
3-diethoxyphosphoryl-4-dimethylphosphoryl-2,5-dithiophen-2-ylthiophene has a molecular weight of 460.52 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-4-dimethylphosphoryl-2,5-dithiophen-2-ylthiophene is sourced from PubChem (CID 59155947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).