4-[methylsulfinyl(phenyl)methyl]-3-phenyl-2H-furan-5-one

C18H16O3S — CID 139584275

IUPAC4-[methylsulfinyl(phenyl)methyl]-3-phenyl-2H-furan-5-one
SMILESCS(=O)C(C1=C(c2ccccc2)COC1=O)c1ccccc1
InChIInChI=1S/C18H16O3S/c1-22(20)17(14-10-6-3-7-11-14)16-15(12-21-18(16)19)13-8-4-2-5-9-13/h2-11,17H,12H2,1H3
InChIKeyJERDLSZAKIBURF-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.12
Rot. Bonds4

About 4-[methylsulfinyl(phenyl)methyl]-3-phenyl-2H-furan-5-one

4-[methylsulfinyl(phenyl)methyl]-3-phenyl-2H-furan-5-one (PubChem CID 139584275) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-[methylsulfinyl(phenyl)methyl]-3-phenyl-2H-furan-5-one.

Molecular Properties

Compound Name4-[methylsulfinyl(phenyl)methyl]-3-phenyl-2H-furan-5-one
PubChem CID139584275
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name4-[methylsulfinyl(phenyl)methyl]-3-phenyl-2H-furan-5-one
SMILESCS(=O)C(C1=C(c2ccccc2)COC1=O)c1ccccc1
InChIInChI=1S/C18H16O3S/c1-22(20)17(14-10-6-3-7-11-14)16-15(12-21-18(16)19)13-8-4-2-5-9-13/h2-11,17H,12H2,1H3
InChIKeyJERDLSZAKIBURF-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[methylsulfinyl(phenyl)methyl]-3-phenyl-2H-furan-5-one?
The IUPAC name of 4-[methylsulfinyl(phenyl)methyl]-3-phenyl-2H-furan-5-one (CID 139584275) is 4-[methylsulfinyl(phenyl)methyl]-3-phenyl-2H-furan-5-one.
What is the SMILES notation for 4-[methylsulfinyl(phenyl)methyl]-3-phenyl-2H-furan-5-one?
The canonical SMILES for 4-[methylsulfinyl(phenyl)methyl]-3-phenyl-2H-furan-5-one is CS(=O)C(C1=C(c2ccccc2)COC1=O)c1ccccc1.
What is the InChIKey of 4-[methylsulfinyl(phenyl)methyl]-3-phenyl-2H-furan-5-one?
The InChIKey is JERDLSZAKIBURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S/c1-22(20)17(14-10-6-3-7-11-14)16-15(12-21-18(16)19)13-8-4-2-5-9-13/h2-11,17H,12H2,1H3.
What are the key properties of 4-[methylsulfinyl(phenyl)methyl]-3-phenyl-2H-furan-5-one?
4-[methylsulfinyl(phenyl)methyl]-3-phenyl-2H-furan-5-one has a molecular weight of 312.39 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methylsulfinyl(phenyl)methyl]-3-phenyl-2H-furan-5-one is sourced from PubChem (CID 139584275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).