4,5,5-trimethyl-3-phenylsulfanylfuran-2-one

C13H14O2S — CID 12709528

IUPAC4,5,5-trimethyl-3-phenylsulfanylfuran-2-one
SMILESCC1=C(Sc2ccccc2)C(=O)OC1(C)C
InChIInChI=1S/C13H14O2S/c1-9-11(12(14)15-13(9,2)3)16-10-7-5-4-6-8-10/h4-8H,1-3H3
InChIKeyGTOVXIZLMGXIAN-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.39
Rot. Bonds2

About 4,5,5-trimethyl-3-phenylsulfanylfuran-2-one

4,5,5-trimethyl-3-phenylsulfanylfuran-2-one (PubChem CID 12709528) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is 4,5,5-trimethyl-3-phenylsulfanylfuran-2-one.

Molecular Properties

Compound Name4,5,5-trimethyl-3-phenylsulfanylfuran-2-one
PubChem CID12709528
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Name4,5,5-trimethyl-3-phenylsulfanylfuran-2-one
SMILESCC1=C(Sc2ccccc2)C(=O)OC1(C)C
InChIInChI=1S/C13H14O2S/c1-9-11(12(14)15-13(9,2)3)16-10-7-5-4-6-8-10/h4-8H,1-3H3
InChIKeyGTOVXIZLMGXIAN-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate
CID 14373064
5-tert-Butyl-3-(phenylthio)-2(5H)-furanone
CID 369519
4-hydroxy-6-methyl-3-(phenylsulfanyl)-2H-pyran-2-one
CID 54694326
3-(Phenylthio)-2(5H)-furanone
CID 341958
5-Methyl-3-(phenylthio)-2(5H)-furanone
CID 369518
Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester
CID 546353
1-tert-Butyl 5-methyl 4-((phenylthio)methylene)-2-pentenedioate
CID 5386766
6-Fluoro-2-methyl-5-phenylsulfanyl-4H-pyran-3-carboxylic acid ethyl ester
CID 12586994
4-(4-Fluorophenyl)sulfanyl-5,5-dimethylfuran-2-one
CID 10537890
5,5-Dimethyl-4-(phenylsulfanyl)furan-2(5H)-one
CID 336047
S-phenyl 6-oxopyran-2-carbothioate
CID 2739560
4-(Phenylthio)-1-oxaspiro[4.4]non-3-en-2-one
CID 586337

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-3-phenylsulfanylfuran-2-one?
The IUPAC name of 4,5,5-trimethyl-3-phenylsulfanylfuran-2-one (CID 12709528) is 4,5,5-trimethyl-3-phenylsulfanylfuran-2-one.
What is the SMILES notation for 4,5,5-trimethyl-3-phenylsulfanylfuran-2-one?
The canonical SMILES for 4,5,5-trimethyl-3-phenylsulfanylfuran-2-one is CC1=C(Sc2ccccc2)C(=O)OC1(C)C.
What is the InChIKey of 4,5,5-trimethyl-3-phenylsulfanylfuran-2-one?
The InChIKey is GTOVXIZLMGXIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-9-11(12(14)15-13(9,2)3)16-10-7-5-4-6-8-10/h4-8H,1-3H3.
What are the key properties of 4,5,5-trimethyl-3-phenylsulfanylfuran-2-one?
4,5,5-trimethyl-3-phenylsulfanylfuran-2-one has a molecular weight of 234.32 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-3-phenylsulfanylfuran-2-one is sourced from PubChem (CID 12709528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).