3-[(4-chlorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]oxolan-2-one

C18H17ClO3S — CID 15839976

IUPAC3-[(4-chlorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]oxolan-2-one
SMILESCSc1ccc(C(O)(c2ccc(Cl)cc2)C2CCOC2=O)cc1
InChIInChI=1S/C18H17ClO3S/c1-23-15-8-4-13(5-9-15)18(21,16-10-11-22-17(16)20)12-2-6-14(19)7-3-12/h2-9,16,21H,10-11H2,1H3
InChIKeyIRDWIMYUWXMVMY-UHFFFAOYSA-N
MW348.85 g/mol
LogP3.86
Rot. Bonds4

About 3-[(4-chlorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]oxolan-2-one

3-[(4-chlorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]oxolan-2-one (PubChem CID 15839976) has the molecular formula C18H17ClO3S and a molecular weight of 348.85 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]oxolan-2-one
PubChem CID15839976
Molecular FormulaC18H17ClO3S
Molecular Weight348.85 g/mol
Exact Mass348.06
IUPAC Name3-[(4-chlorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]oxolan-2-one
SMILESCSc1ccc(C(O)(c2ccc(Cl)cc2)C2CCOC2=O)cc1
InChIInChI=1S/C18H17ClO3S/c1-23-15-8-4-13(5-9-15)18(21,16-10-11-22-17(16)20)12-2-6-14(19)7-3-12/h2-9,16,21H,10-11H2,1H3
InChIKeyIRDWIMYUWXMVMY-UHFFFAOYSA-N
XLogP3.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]oxolan-2-one?
The IUPAC name of 3-[(4-chlorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]oxolan-2-one (CID 15839976) is 3-[(4-chlorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]oxolan-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]oxolan-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]oxolan-2-one is CSc1ccc(C(O)(c2ccc(Cl)cc2)C2CCOC2=O)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]oxolan-2-one?
The InChIKey is IRDWIMYUWXMVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO3S/c1-23-15-8-4-13(5-9-15)18(21,16-10-11-22-17(16)20)12-2-6-14(19)7-3-12/h2-9,16,21H,10-11H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]oxolan-2-one?
3-[(4-chlorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]oxolan-2-one has a molecular weight of 348.85 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 15839976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).