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

C19H19FO2S — CID 18400187

IUPAC3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfanylphenyl)oxolan-2-one
SMILESCSc1ccc(C2C(c3ccc(F)cc3)C(=O)OC2(C)C)cc1
InChIInChI=1S/C19H19FO2S/c1-19(2)17(13-6-10-15(23-3)11-7-13)16(18(21)22-19)12-4-8-14(20)9-5-12/h4-11,16-17H,1-3H3
InChIKeyWRWHTTNLQYTWRY-UHFFFAOYSA-N
MW330.42 g/mol
LogP4.75
Rot. Bonds3

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

3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfanylphenyl)oxolan-2-one (PubChem CID 18400187) has the molecular formula C19H19FO2S and a molecular weight of 330.42 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfanylphenyl)oxolan-2-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfanylphenyl)oxolan-2-one
PubChem CID18400187
Molecular FormulaC19H19FO2S
Molecular Weight330.42 g/mol
Exact Mass330.11
IUPAC Name3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfanylphenyl)oxolan-2-one
SMILESCSc1ccc(C2C(c3ccc(F)cc3)C(=O)OC2(C)C)cc1
InChIInChI=1S/C19H19FO2S/c1-19(2)17(13-6-10-15(23-3)11-7-13)16(18(21)22-19)12-4-8-14(20)9-5-12/h4-11,16-17H,1-3H3
InChIKeyWRWHTTNLQYTWRY-UHFFFAOYSA-N
XLogP4.75
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 ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfanylphenyl)oxolan-2-one?
The IUPAC name of 3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfanylphenyl)oxolan-2-one (CID 18400187) is 3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfanylphenyl)oxolan-2-one.
What is the SMILES notation for 3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfanylphenyl)oxolan-2-one?
The canonical SMILES for 3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfanylphenyl)oxolan-2-one is CSc1ccc(C2C(c3ccc(F)cc3)C(=O)OC2(C)C)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfanylphenyl)oxolan-2-one?
The InChIKey is WRWHTTNLQYTWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO2S/c1-19(2)17(13-6-10-15(23-3)11-7-13)16(18(21)22-19)12-4-8-14(20)9-5-12/h4-11,16-17H,1-3H3.
What are the key properties of 3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfanylphenyl)oxolan-2-one?
3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfanylphenyl)oxolan-2-one has a molecular weight of 330.42 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfanylphenyl)oxolan-2-one is sourced from PubChem (CID 18400187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).