5-(3-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one

C19H19FO2S — CID 142769921

IUPAC5-(3-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one
SMILESCSc1ccc(C2(c3cccc(F)c3)CC(=O)C(C)(C)O2)cc1
InChIInChI=1S/C19H19FO2S/c1-18(2)17(21)12-19(22-18,14-5-4-6-15(20)11-14)13-7-9-16(23-3)10-8-13/h4-11H,12H2,1-3H3
InChIKeySURUWORWWKGLPV-UHFFFAOYSA-N
MW330.42 g/mol
LogP4.56
Rot. Bonds3

About 5-(3-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one

5-(3-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one (PubChem CID 142769921) has the molecular formula C19H19FO2S and a molecular weight of 330.42 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one.

Molecular Properties

Compound Name5-(3-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one
PubChem CID142769921
Molecular FormulaC19H19FO2S
Molecular Weight330.42 g/mol
Exact Mass330.11
IUPAC Name5-(3-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one
SMILESCSc1ccc(C2(c3cccc(F)c3)CC(=O)C(C)(C)O2)cc1
InChIInChI=1S/C19H19FO2S/c1-18(2)17(21)12-19(22-18,14-5-4-6-15(20)11-14)13-7-9-16(23-3)10-8-13/h4-11H,12H2,1-3H3
InChIKeySURUWORWWKGLPV-UHFFFAOYSA-N
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,5-difluorophenyl)-2,2-dimethyl-5-{4-(methylsulfonyl)phenyl}-3(2H)-furanone
CID 9864551
2,2-dimethyl-4-(3-fluorophenyl)-5-{4-(methylsulfonyl)phenyl}-3(2H)-furanone
CID 9950762
4-(3,4-difluorophenyl)-2,2-dimethyl-5-(4-(methylsulfonyl)phenyl)furan-3(2H)-one
CID 9842737
4-(2,5-difluorophenyl)-2,2-dimethyl-5-(4-(methylsulfonyl)phenyl)furan-3(2H)-one
CID 9864552
5-(2-Fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one
CID 11164824
3-(3-Fluorophenyl)-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.4]non-2-en-4-one
CID 11176638
5-(3-Fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-phenylfuran-3-one
CID 11222135
5-(3-Fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one
CID 11257439
2-Ethyl-4-(2-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 11303344
4-(3,5-Difluorophenyl)-5-(2-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one
CID 11395354
4-(3,5-Difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one
CID 11418045
2,2-dimethyl-5-{2-fluoro-4-(methylsulfonyl)phenyl}-4-phenyl-3(2H)-furanone
CID 18385673

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one?
The IUPAC name of 5-(3-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one (CID 142769921) is 5-(3-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one.
What is the SMILES notation for 5-(3-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one?
The canonical SMILES for 5-(3-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one is CSc1ccc(C2(c3cccc(F)c3)CC(=O)C(C)(C)O2)cc1.
What is the InChIKey of 5-(3-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one?
The InChIKey is SURUWORWWKGLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO2S/c1-18(2)17(21)12-19(22-18,14-5-4-6-15(20)11-14)13-7-9-16(23-3)10-8-13/h4-11H,12H2,1-3H3.
What are the key properties of 5-(3-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one?
5-(3-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one has a molecular weight of 330.42 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one is sourced from PubChem (CID 142769921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).