3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one

C12H12O2S — CID 140674094

IUPAC3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one
SMILESCC1=C(C)C(Sc2ccccc2)OC1=O
InChIInChI=1S/C12H12O2S/c1-8-9(2)12(14-11(8)13)15-10-6-4-3-5-7-10/h3-7,12H,1-2H3
InChIKeyNJPGAMLVGRCJNL-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.00
Rot. Bonds2

About 3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one

3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one (PubChem CID 140674094) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one.

Molecular Properties

Compound Name3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one
PubChem CID140674094
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one
SMILESCC1=C(C)C(Sc2ccccc2)OC1=O
InChIInChI=1S/C12H12O2S/c1-8-9(2)12(14-11(8)13)15-10-6-4-3-5-7-10/h3-7,12H,1-2H3
InChIKeyNJPGAMLVGRCJNL-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one;yttrium
CID 140674093
3-methyl-5-phenylsulfanyloxolane-2,4-dione
CID 121217010
2-phenylsulfanyl-2H-furan-5-one
CID 15268021
4-methyl-2-phenyl-3-phenylsulfanyl-2H-furan-5-one
CID 14004446
(4S,5S)-4-methyl-5-phenylsulfanyl-1,3-oxazolidin-2-one
CID 14237750
(4S)-4-methyl-5-phenylsulfanyl-1,3-oxazolidin-2-one
CID 131075728
4-tert-butyl-3-phenylsulfanyloxetan-2-one
CID 12552473
3-(6-chlorohexyl)-4-ethyl-2-phenylsulfanyl-2H-furan-5-one
CID 102228526
(2R)-4-methyl-3-[(2R)-4-methyl-5-oxo-2-phenyl-2H-furan-3-yl]-2-phenyl-2H-furan-5-one
CID 102397882
(3R,4R,5S)-5-bromo-3-methyl-4-phenylsulfanyloxolan-2-one
CID 15885264
3,4-dimethyl-2-phenylmethoxy-2H-furan-5-one
CID 20820559
4-methyl-3-phenylsulfanyloxan-2-one
CID 14862270

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one?
The IUPAC name of 3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one (CID 140674094) is 3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one.
What is the SMILES notation for 3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one?
The canonical SMILES for 3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one is CC1=C(C)C(Sc2ccccc2)OC1=O.
What is the InChIKey of 3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one?
The InChIKey is NJPGAMLVGRCJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-8-9(2)12(14-11(8)13)15-10-6-4-3-5-7-10/h3-7,12H,1-2H3.
What are the key properties of 3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one?
3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one has a molecular weight of 220.29 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one is sourced from PubChem (CID 140674094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).