3-acetyl-3-(2-phenylsulfanylphenyl)oxolan-2-one

C18H16O3S — CID 134838111

IUPAC3-acetyl-3-(2-phenylsulfanylphenyl)oxolan-2-one
SMILESCC(=O)C1(c2ccccc2Sc2ccccc2)CCOC1=O
InChIInChI=1S/C18H16O3S/c1-13(19)18(11-12-21-17(18)20)15-9-5-6-10-16(15)22-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3
InChIKeyNYFGBYOESISMJV-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.61
Rot. Bonds4

About 3-acetyl-3-(2-phenylsulfanylphenyl)oxolan-2-one

3-acetyl-3-(2-phenylsulfanylphenyl)oxolan-2-one (PubChem CID 134838111) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-acetyl-3-(2-phenylsulfanylphenyl)oxolan-2-one.

Molecular Properties

Compound Name3-acetyl-3-(2-phenylsulfanylphenyl)oxolan-2-one
PubChem CID134838111
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name3-acetyl-3-(2-phenylsulfanylphenyl)oxolan-2-one
SMILESCC(=O)C1(c2ccccc2Sc2ccccc2)CCOC1=O
InChIInChI=1S/C18H16O3S/c1-13(19)18(11-12-21-17(18)20)15-9-5-6-10-16(15)22-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3
InChIKeyNYFGBYOESISMJV-UHFFFAOYSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Ethyl 3-(4-fluorophenyl)-2-(2-methylsulfanylphenyl)-3-oxopropanoate
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Ethyl 2-(4-benzylsulfanyl-3-fluorophenyl)-2-methylpropanoate
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Ethyl phenyl(phenylsulfanyl)acetate
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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-(2-phenylsulfanylphenyl)oxolan-2-one?
The IUPAC name of 3-acetyl-3-(2-phenylsulfanylphenyl)oxolan-2-one (CID 134838111) is 3-acetyl-3-(2-phenylsulfanylphenyl)oxolan-2-one.
What is the SMILES notation for 3-acetyl-3-(2-phenylsulfanylphenyl)oxolan-2-one?
The canonical SMILES for 3-acetyl-3-(2-phenylsulfanylphenyl)oxolan-2-one is CC(=O)C1(c2ccccc2Sc2ccccc2)CCOC1=O.
What is the InChIKey of 3-acetyl-3-(2-phenylsulfanylphenyl)oxolan-2-one?
The InChIKey is NYFGBYOESISMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S/c1-13(19)18(11-12-21-17(18)20)15-9-5-6-10-16(15)22-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3.
What are the key properties of 3-acetyl-3-(2-phenylsulfanylphenyl)oxolan-2-one?
3-acetyl-3-(2-phenylsulfanylphenyl)oxolan-2-one has a molecular weight of 312.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-(2-phenylsulfanylphenyl)oxolan-2-one is sourced from PubChem (CID 134838111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).