2,2-diethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one

C19H20O4S2 — CID 18385934

IUPAC2,2-diethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one
SMILESCCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccsc2)C1=O
InChIInChI=1S/C19H20O4S2/c1-4-19(5-2)18(20)16(14-10-11-24-12-14)17(23-19)13-6-8-15(9-7-13)25(3,21)22/h6-12H,4-5H2,1-3H3
InChIKeyHNYBOUVKEVWFBB-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.18
Rot. Bonds5

About 2,2-diethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one

2,2-diethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one (PubChem CID 18385934) has the molecular formula C19H20O4S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2,2-diethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one.

Molecular Properties

Compound Name2,2-diethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one
PubChem CID18385934
Molecular FormulaC19H20O4S2
Molecular Weight376.50 g/mol
Exact Mass376.08
IUPAC Name2,2-diethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one
SMILESCCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccsc2)C1=O
InChIInChI=1S/C19H20O4S2/c1-4-19(5-2)18(20)16(14-10-11-24-12-14)17(23-19)13-6-8-15(9-7-13)25(3,21)22/h6-12H,4-5H2,1-3H3
InChIKeyHNYBOUVKEVWFBB-UHFFFAOYSA-N
XLogP4.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dimethoxyphenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385679
4-(4-ethylsulfonylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385593
4-(4-acetyl-2-chlorophenyl)-2,2-diethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385757
2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one
CID 18386162
4-(3-chloro-5-fluorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385917
[4-(5,5-diethyl-4-oxo-3-phenylfuran-2-yl)phenyl]methanesulfinate
CID 174372305
4-(3,4-dimethylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386117
2-ethyl-2-methyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385609
4-(3-acetyl-4-chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386079
4-(3-acetyl-4-fluorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385869
4-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385743
4-bromo-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385727

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one?
The IUPAC name of 2,2-diethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one (CID 18385934) is 2,2-diethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one.
What is the SMILES notation for 2,2-diethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one?
The canonical SMILES for 2,2-diethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one is CCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccsc2)C1=O.
What is the InChIKey of 2,2-diethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one?
The InChIKey is HNYBOUVKEVWFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4S2/c1-4-19(5-2)18(20)16(14-10-11-24-12-14)17(23-19)13-6-8-15(9-7-13)25(3,21)22/h6-12H,4-5H2,1-3H3.
What are the key properties of 2,2-diethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one?
2,2-diethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one has a molecular weight of 376.50 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one is sourced from PubChem (CID 18385934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).