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

C19H19ClO2S — CID 142769905

IUPAC5-(4-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one
SMILESCSc1ccc(C2(c3ccc(Cl)cc3)CC(=O)C(C)(C)O2)cc1
InChIInChI=1S/C19H19ClO2S/c1-18(2)17(21)12-19(22-18,13-4-8-15(20)9-5-13)14-6-10-16(23-3)11-7-14/h4-11H,12H2,1-3H3
InChIKeyMLLMHCGFOCLKAN-UHFFFAOYSA-N
MW346.88 g/mol
LogP5.07
Rot. Bonds3

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

5-(4-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one (PubChem CID 142769905) has the molecular formula C19H19ClO2S and a molecular weight of 346.88 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one
PubChem CID142769905
Molecular FormulaC19H19ClO2S
Molecular Weight346.88 g/mol
Exact Mass346.08
IUPAC Name5-(4-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one
SMILESCSc1ccc(C2(c3ccc(Cl)cc3)CC(=O)C(C)(C)O2)cc1
InChIInChI=1S/C19H19ClO2S/c1-18(2)17(21)12-19(22-18,13-4-8-15(20)9-5-13)14-6-10-16(23-3)11-7-14/h4-11H,12H2,1-3H3
InChIKeyMLLMHCGFOCLKAN-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.88
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one (CID 142769905) is 5-(4-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one is CSc1ccc(C2(c3ccc(Cl)cc3)CC(=O)C(C)(C)O2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one?
The InChIKey is MLLMHCGFOCLKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO2S/c1-18(2)17(21)12-19(22-18,13-4-8-15(20)9-5-13)14-6-10-16(23-3)11-7-14/h4-11H,12H2,1-3H3.
What are the key properties of 5-(4-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one?
5-(4-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one has a molecular weight of 346.88 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)oxolan-3-one is sourced from PubChem (CID 142769905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).