4-diethoxyphosphoryl-2,6-diphenyl-4H-thiopyran

C21H23O3PS — CID 12604720

IUPAC4-diethoxyphosphoryl-2,6-diphenyl-4H-thiopyran
SMILESCCOP(=O)(OCC)C1C=C(c2ccccc2)SC(c2ccccc2)=C1
InChIInChI=1S/C21H23O3PS/c1-3-23-25(22,24-4-2)19-15-20(17-11-7-5-8-12-17)26-21(16-19)18-13-9-6-10-14-18/h5-16,19H,3-4H2,1-2H3
InChIKeyNYHVUHUPBLEQOW-UHFFFAOYSA-N
MW386.45 g/mol
LogP6.45
Rot. Bonds7

About 4-diethoxyphosphoryl-2,6-diphenyl-4H-thiopyran

4-diethoxyphosphoryl-2,6-diphenyl-4H-thiopyran (PubChem CID 12604720) has the molecular formula C21H23O3PS and a molecular weight of 386.45 g/mol. Its IUPAC name is 4-diethoxyphosphoryl-2,6-diphenyl-4H-thiopyran.

Molecular Properties

Compound Name4-diethoxyphosphoryl-2,6-diphenyl-4H-thiopyran
PubChem CID12604720
Molecular FormulaC21H23O3PS
Molecular Weight386.45 g/mol
Exact Mass386.11
IUPAC Name4-diethoxyphosphoryl-2,6-diphenyl-4H-thiopyran
SMILESCCOP(=O)(OCC)C1C=C(c2ccccc2)SC(c2ccccc2)=C1
InChIInChI=1S/C21H23O3PS/c1-3-23-25(22,24-4-2)19-15-20(17-11-7-5-8-12-17)26-21(16-19)18-13-9-6-10-14-18/h5-16,19H,3-4H2,1-2H3
InChIKeyNYHVUHUPBLEQOW-UHFFFAOYSA-N
XLogP6.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis(diethoxyphosphoryl)-3,6-diphenyl-2,5-dihydropyrazine
CID 102245838
2,4,6-triphenyl-4H-thiopyran
CID 629780
1-diethoxyphosphoryl-4-phenylbenzene
CID 12670613
[(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene
CID 13128707
1-[ethoxy(phenyl)phosphoryl]-4-phenylbenzene
CID 162415122
5-diethoxyphosphoryl-4-phenyl-5H-oxathiazole 2,2-dioxide
CID 122210329
2-diethoxyphosphoryl-3-methyl-5,6-diphenyl-1,2-dihydropyrazine
CID 11850908
2-diethoxyphosphoryl-5,5-diphenyl-2H-1,3,4-thiadiazole
CID 101401394
5-(diethoxyphosphorylmethyl)-3-phenyl-2-(trifluoromethyl)thiophene
CID 58020588
5-diethoxyphosphoryl-6-methyl-3-phenyl-5H-thieno[2,3-b]pyridin-4-one
CID 102502025
diethyl phenylsulfanyl phosphate
CID 141165956
[ethoxy-[ethoxy(phenyl)phosphoryl]oxyphosphoryl]benzene
CID 23415634

Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphoryl-2,6-diphenyl-4H-thiopyran?
The IUPAC name of 4-diethoxyphosphoryl-2,6-diphenyl-4H-thiopyran (CID 12604720) is 4-diethoxyphosphoryl-2,6-diphenyl-4H-thiopyran.
What is the SMILES notation for 4-diethoxyphosphoryl-2,6-diphenyl-4H-thiopyran?
The canonical SMILES for 4-diethoxyphosphoryl-2,6-diphenyl-4H-thiopyran is CCOP(=O)(OCC)C1C=C(c2ccccc2)SC(c2ccccc2)=C1.
What is the InChIKey of 4-diethoxyphosphoryl-2,6-diphenyl-4H-thiopyran?
The InChIKey is NYHVUHUPBLEQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23O3PS/c1-3-23-25(22,24-4-2)19-15-20(17-11-7-5-8-12-17)26-21(16-19)18-13-9-6-10-14-18/h5-16,19H,3-4H2,1-2H3.
What are the key properties of 4-diethoxyphosphoryl-2,6-diphenyl-4H-thiopyran?
4-diethoxyphosphoryl-2,6-diphenyl-4H-thiopyran has a molecular weight of 386.45 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphoryl-2,6-diphenyl-4H-thiopyran is sourced from PubChem (CID 12604720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).