2,2-dimethyl-5-phenyl-4-phenylsulfanylfuran-3-one

C18H16O2S — CID 10709060

IUPAC2,2-dimethyl-5-phenyl-4-phenylsulfanylfuran-3-one
SMILESCC1(C)OC(c2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C18H16O2S/c1-18(2)17(19)16(21-14-11-7-4-8-12-14)15(20-18)13-9-5-3-6-10-13/h3-12H,1-2H3
InChIKeyRTKFVWZWWDSQHO-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.53
Rot. Bonds3

About 2,2-dimethyl-5-phenyl-4-phenylsulfanylfuran-3-one

2,2-dimethyl-5-phenyl-4-phenylsulfanylfuran-3-one (PubChem CID 10709060) has the molecular formula C18H16O2S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2,2-dimethyl-5-phenyl-4-phenylsulfanylfuran-3-one.

Molecular Properties

Compound Name2,2-dimethyl-5-phenyl-4-phenylsulfanylfuran-3-one
PubChem CID10709060
Molecular FormulaC18H16O2S
Molecular Weight296.39 g/mol
Exact Mass296.09
IUPAC Name2,2-dimethyl-5-phenyl-4-phenylsulfanylfuran-3-one
SMILESCC1(C)OC(c2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C18H16O2S/c1-18(2)17(19)16(21-14-11-7-4-8-12-14)15(20-18)13-9-5-3-6-10-13/h3-12H,1-2H3
InChIKeyRTKFVWZWWDSQHO-UHFFFAOYSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-phenyl-4-phenylsulfanylfuran-3-one?
The IUPAC name of 2,2-dimethyl-5-phenyl-4-phenylsulfanylfuran-3-one (CID 10709060) is 2,2-dimethyl-5-phenyl-4-phenylsulfanylfuran-3-one.
What is the SMILES notation for 2,2-dimethyl-5-phenyl-4-phenylsulfanylfuran-3-one?
The canonical SMILES for 2,2-dimethyl-5-phenyl-4-phenylsulfanylfuran-3-one is CC1(C)OC(c2ccccc2)=C(Sc2ccccc2)C1=O.
What is the InChIKey of 2,2-dimethyl-5-phenyl-4-phenylsulfanylfuran-3-one?
The InChIKey is RTKFVWZWWDSQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2S/c1-18(2)17(19)16(21-14-11-7-4-8-12-14)15(20-18)13-9-5-3-6-10-13/h3-12H,1-2H3.
What are the key properties of 2,2-dimethyl-5-phenyl-4-phenylsulfanylfuran-3-one?
2,2-dimethyl-5-phenyl-4-phenylsulfanylfuran-3-one has a molecular weight of 296.39 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-phenyl-4-phenylsulfanylfuran-3-one is sourced from PubChem (CID 10709060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).