3,3-dibenzyl-5-ethylsulfanyl-4-methylfuran-2-one

C21H22O2S — CID 10521003

IUPAC3,3-dibenzyl-5-ethylsulfanyl-4-methylfuran-2-one
SMILESCCSC1=C(C)C(Cc2ccccc2)(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C21H22O2S/c1-3-24-19-16(2)21(20(22)23-19,14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13H,3,14-15H2,1-2H3
InChIKeyXEBCHNCFWDHCRA-UHFFFAOYSA-N
MW338.47 g/mol
LogP5.00
Rot. Bonds6

About 3,3-dibenzyl-5-ethylsulfanyl-4-methylfuran-2-one

3,3-dibenzyl-5-ethylsulfanyl-4-methylfuran-2-one (PubChem CID 10521003) has the molecular formula C21H22O2S and a molecular weight of 338.47 g/mol. Its IUPAC name is 3,3-dibenzyl-5-ethylsulfanyl-4-methylfuran-2-one.

Molecular Properties

Compound Name3,3-dibenzyl-5-ethylsulfanyl-4-methylfuran-2-one
PubChem CID10521003
Molecular FormulaC21H22O2S
Molecular Weight338.47 g/mol
Exact Mass338.13
IUPAC Name3,3-dibenzyl-5-ethylsulfanyl-4-methylfuran-2-one
SMILESCCSC1=C(C)C(Cc2ccccc2)(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C21H22O2S/c1-3-24-19-16(2)21(20(22)23-19,14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13H,3,14-15H2,1-2H3
InChIKeyXEBCHNCFWDHCRA-UHFFFAOYSA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-benzyl-5-ethylsulfanyl-4-methylfuran-2-one
CID 10490799
(4S)-4-benzyl-2,4-dimethyl-1,3-oxazol-5-one
CID 10013127
4,4-dibenzyl-3,3-difluorooxetan-2-one
CID 10039731
4,4-dibenzyl-1,3-oxazolidine-2,5-dione
CID 54213931
(3S)-3-benzyl-3-benzylsulfanyl-1-benzofuran-2-one
CID 162399233
3,9,15-tribenzyl-3,9,15-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
CID 102513519
4-benzyl-3-methyl-4-(2-methylprop-2-enyl)-1,2-oxazol-5-one
CID 102346983
(3R)-3-benzyl-3-methyloxolan-2-one
CID 10261923
1-benzylcyclopropane-1-carboxylic acid
CID 562561
(3S)-3-benzyl-5-methyl-3-phenyl-1-benzofuran-2-one
CID 162398249
3-benzyl-7-fluoro-3-methyl-2-benzofuran-1-one
CID 132933679
ethylsulfanylbenzene;dihydrochloride
CID 18353835

Frequently Asked Questions

What is the IUPAC name of 3,3-dibenzyl-5-ethylsulfanyl-4-methylfuran-2-one?
The IUPAC name of 3,3-dibenzyl-5-ethylsulfanyl-4-methylfuran-2-one (CID 10521003) is 3,3-dibenzyl-5-ethylsulfanyl-4-methylfuran-2-one.
What is the SMILES notation for 3,3-dibenzyl-5-ethylsulfanyl-4-methylfuran-2-one?
The canonical SMILES for 3,3-dibenzyl-5-ethylsulfanyl-4-methylfuran-2-one is CCSC1=C(C)C(Cc2ccccc2)(Cc2ccccc2)C(=O)O1.
What is the InChIKey of 3,3-dibenzyl-5-ethylsulfanyl-4-methylfuran-2-one?
The InChIKey is XEBCHNCFWDHCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2S/c1-3-24-19-16(2)21(20(22)23-19,14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13H,3,14-15H2,1-2H3.
What are the key properties of 3,3-dibenzyl-5-ethylsulfanyl-4-methylfuran-2-one?
3,3-dibenzyl-5-ethylsulfanyl-4-methylfuran-2-one has a molecular weight of 338.47 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibenzyl-5-ethylsulfanyl-4-methylfuran-2-one is sourced from PubChem (CID 10521003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).