5-benzyl-5-ethylsulfanyl-4-methylfuran-2-one

C14H16O2S — CID 10490799

IUPAC5-benzyl-5-ethylsulfanyl-4-methylfuran-2-one
SMILESCCSC1(Cc2ccccc2)OC(=O)C=C1C
InChIInChI=1S/C14H16O2S/c1-3-17-14(11(2)9-13(15)16-14)10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3
InChIKeyYYYDAGXYCDATLP-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.18
Rot. Bonds4

About 5-benzyl-5-ethylsulfanyl-4-methylfuran-2-one

5-benzyl-5-ethylsulfanyl-4-methylfuran-2-one (PubChem CID 10490799) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 5-benzyl-5-ethylsulfanyl-4-methylfuran-2-one.

Molecular Properties

Compound Name5-benzyl-5-ethylsulfanyl-4-methylfuran-2-one
PubChem CID10490799
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name5-benzyl-5-ethylsulfanyl-4-methylfuran-2-one
SMILESCCSC1(Cc2ccccc2)OC(=O)C=C1C
InChIInChI=1S/C14H16O2S/c1-3-17-14(11(2)9-13(15)16-14)10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3
InChIKeyYYYDAGXYCDATLP-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dibenzyl-5-ethylsulfanyl-4-methylfuran-2-one
CID 10521003
4,4-dibenzyl-3,3-difluorooxetan-2-one
CID 10039731
5-ethyl-4,5-dimethylfuran-2-one
CID 15587440
5-benzyl-5-hydroxy-4-methyl-1H-pyrrol-2-one
CID 134862587
3-benzyl-3,6,7-trimethyl-2-benzofuran-1-one
CID 121005754
4-(benzylamino)-5,5-dimethylfuran-2-one
CID 102422900
2,2-dimethyl-6-[(2R)-1-phenylbutan-2-yl]-1,3-dioxin-4-one
CID 11780245
5-benzyl-5-methyl-4-oxofuran-2-carboxylic acid
CID 117000037
(3S,4R)-1-benzyl-3-[[(3S,4R)-1-benzyl-3-ethylsulfanyl-2-oxo-4-(2-phenylethynyl)azetidin-3-yl]disulfanyl]-3-ethylsulfanyl-4-(2-phenylethynyl)azetidin-2-one
CID 10842473
(4S)-4-benzyl-2,4-dimethyl-1,3-oxazol-5-one
CID 10013127
(3R)-3-benzyl-3-methyloxolan-2-one
CID 10261923
5-benzyl-4-hydroxy-5-methyl-1H-pyrrol-2-one
CID 69072538

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-5-ethylsulfanyl-4-methylfuran-2-one?
The IUPAC name of 5-benzyl-5-ethylsulfanyl-4-methylfuran-2-one (CID 10490799) is 5-benzyl-5-ethylsulfanyl-4-methylfuran-2-one.
What is the SMILES notation for 5-benzyl-5-ethylsulfanyl-4-methylfuran-2-one?
The canonical SMILES for 5-benzyl-5-ethylsulfanyl-4-methylfuran-2-one is CCSC1(Cc2ccccc2)OC(=O)C=C1C.
What is the InChIKey of 5-benzyl-5-ethylsulfanyl-4-methylfuran-2-one?
The InChIKey is YYYDAGXYCDATLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-3-17-14(11(2)9-13(15)16-14)10-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3.
What are the key properties of 5-benzyl-5-ethylsulfanyl-4-methylfuran-2-one?
5-benzyl-5-ethylsulfanyl-4-methylfuran-2-one has a molecular weight of 248.35 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-5-ethylsulfanyl-4-methylfuran-2-one is sourced from PubChem (CID 10490799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).