3-methyl-5-phenylsulfanyloxolane-2,4-dione

C11H10O3S — CID 121217010

IUPAC3-methyl-5-phenylsulfanyloxolane-2,4-dione
SMILESCC1C(=O)OC(Sc2ccccc2)C1=O
InChIInChI=1S/C11H10O3S/c1-7-9(12)11(14-10(7)13)15-8-5-3-2-4-6-8/h2-7,11H,1H3
InChIKeyQXDAHOZFBRXKPT-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.87
Rot. Bonds2

About 3-methyl-5-phenylsulfanyloxolane-2,4-dione

3-methyl-5-phenylsulfanyloxolane-2,4-dione (PubChem CID 121217010) has the molecular formula C11H10O3S and a molecular weight of 222.26 g/mol. Its IUPAC name is 3-methyl-5-phenylsulfanyloxolane-2,4-dione.

Molecular Properties

Compound Name3-methyl-5-phenylsulfanyloxolane-2,4-dione
PubChem CID121217010
Molecular FormulaC11H10O3S
Molecular Weight222.26 g/mol
Exact Mass222.04
IUPAC Name3-methyl-5-phenylsulfanyloxolane-2,4-dione
SMILESCC1C(=O)OC(Sc2ccccc2)C1=O
InChIInChI=1S/C11H10O3S/c1-7-9(12)11(14-10(7)13)15-8-5-3-2-4-6-8/h2-7,11H,1H3
InChIKeyQXDAHOZFBRXKPT-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.87
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

3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one
CID 140674094
(3S)-5-hydroxy-3-phenylsulfanyloxolan-2-one
CID 131853660
(3R,4R,5S)-5-bromo-3-methyl-4-phenylsulfanyloxolan-2-one
CID 15885264
4-methyl-3-phenylsulfanyloxan-2-one
CID 14862270
(4S)-4-methyl-5-phenylsulfanyl-1,3-oxazolidin-2-one
CID 131075728
(4S,5S)-4-methyl-5-phenylsulfanyl-1,3-oxazolidin-2-one
CID 14237750
4-tert-butyl-3-phenylsulfanyloxetan-2-one
CID 12552473
2-phenylsulfanyl-2H-furan-5-one
CID 15268021
(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-one
CID 123536630
(2S,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-one
CID 11292012
2-methyl-5-phenyl-1,3-dioxolan-4-one
CID 18730132
2,2-dimethyl-3-phenylsulfanyloxirane
CID 87987628

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-phenylsulfanyloxolane-2,4-dione?
The IUPAC name of 3-methyl-5-phenylsulfanyloxolane-2,4-dione (CID 121217010) is 3-methyl-5-phenylsulfanyloxolane-2,4-dione.
What is the SMILES notation for 3-methyl-5-phenylsulfanyloxolane-2,4-dione?
The canonical SMILES for 3-methyl-5-phenylsulfanyloxolane-2,4-dione is CC1C(=O)OC(Sc2ccccc2)C1=O.
What is the InChIKey of 3-methyl-5-phenylsulfanyloxolane-2,4-dione?
The InChIKey is QXDAHOZFBRXKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S/c1-7-9(12)11(14-10(7)13)15-8-5-3-2-4-6-8/h2-7,11H,1H3.
What are the key properties of 3-methyl-5-phenylsulfanyloxolane-2,4-dione?
3-methyl-5-phenylsulfanyloxolane-2,4-dione has a molecular weight of 222.26 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-phenylsulfanyloxolane-2,4-dione is sourced from PubChem (CID 121217010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).