2-[1-diphenylphosphinothioyl-1-(3-methylphenyl)ethyl]-2H-furan-5-one

C25H23O2PS — CID 102528741

IUPAC2-[1-diphenylphosphinothioyl-1-(3-methylphenyl)ethyl]-2H-furan-5-one
SMILESCc1cccc(C(C)(C2C=CC(=O)O2)P(=S)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C25H23O2PS/c1-19-10-9-11-20(18-19)25(2,23-16-17-24(26)27-23)28(29,21-12-5-3-6-13-21)22-14-7-4-8-15-22/h3-18,23H,1-2H3
InChIKeyNQRCPZWNKXLPTI-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.82
Rot. Bonds5

About 2-[1-diphenylphosphinothioyl-1-(3-methylphenyl)ethyl]-2H-furan-5-one

2-[1-diphenylphosphinothioyl-1-(3-methylphenyl)ethyl]-2H-furan-5-one (PubChem CID 102528741) has the molecular formula C25H23O2PS and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-[1-diphenylphosphinothioyl-1-(3-methylphenyl)ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name2-[1-diphenylphosphinothioyl-1-(3-methylphenyl)ethyl]-2H-furan-5-one
PubChem CID102528741
Molecular FormulaC25H23O2PS
Molecular Weight418.50 g/mol
Exact Mass418.12
IUPAC Name2-[1-diphenylphosphinothioyl-1-(3-methylphenyl)ethyl]-2H-furan-5-one
SMILESCc1cccc(C(C)(C2C=CC(=O)O2)P(=S)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C25H23O2PS/c1-19-10-9-11-20(18-19)25(2,23-16-17-24(26)27-23)28(29,21-12-5-3-6-13-21)22-14-7-4-8-15-22/h3-18,23H,1-2H3
InChIKeyNQRCPZWNKXLPTI-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-diphenylphosphinothioyl-1-(3-methylphenyl)ethyl]-2H-furan-5-one?
The IUPAC name of 2-[1-diphenylphosphinothioyl-1-(3-methylphenyl)ethyl]-2H-furan-5-one (CID 102528741) is 2-[1-diphenylphosphinothioyl-1-(3-methylphenyl)ethyl]-2H-furan-5-one.
What is the SMILES notation for 2-[1-diphenylphosphinothioyl-1-(3-methylphenyl)ethyl]-2H-furan-5-one?
The canonical SMILES for 2-[1-diphenylphosphinothioyl-1-(3-methylphenyl)ethyl]-2H-furan-5-one is Cc1cccc(C(C)(C2C=CC(=O)O2)P(=S)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-[1-diphenylphosphinothioyl-1-(3-methylphenyl)ethyl]-2H-furan-5-one?
The InChIKey is NQRCPZWNKXLPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23O2PS/c1-19-10-9-11-20(18-19)25(2,23-16-17-24(26)27-23)28(29,21-12-5-3-6-13-21)22-14-7-4-8-15-22/h3-18,23H,1-2H3.
What are the key properties of 2-[1-diphenylphosphinothioyl-1-(3-methylphenyl)ethyl]-2H-furan-5-one?
2-[1-diphenylphosphinothioyl-1-(3-methylphenyl)ethyl]-2H-furan-5-one has a molecular weight of 418.50 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-diphenylphosphinothioyl-1-(3-methylphenyl)ethyl]-2H-furan-5-one is sourced from PubChem (CID 102528741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).