tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfonylacetate

C14H20O5S2 — CID 116688127

IUPACtert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfonylacetate
SMILESCCc1ccc(C(=O)CS(=O)(=O)CC(=O)OC(C)(C)C)s1
InChIInChI=1S/C14H20O5S2/c1-5-10-6-7-12(20-10)11(15)8-21(17,18)9-13(16)19-14(2,3)4/h6-7H,5,8-9H2,1-4H3
InChIKeyROWGPHVZJSTLEJ-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.25
Rot. Bonds6

About tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfonylacetate

tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfonylacetate (PubChem CID 116688127) has the molecular formula C14H20O5S2 and a molecular weight of 332.44 g/mol. Its IUPAC name is tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfonylacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfonylacetate
PubChem CID116688127
Molecular FormulaC14H20O5S2
Molecular Weight332.44 g/mol
Exact Mass332.08
IUPAC Nametert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfonylacetate
SMILESCCc1ccc(C(=O)CS(=O)(=O)CC(=O)OC(C)(C)C)s1
InChIInChI=1S/C14H20O5S2/c1-5-10-6-7-12(20-10)11(15)8-21(17,18)9-13(16)19-14(2,3)4/h6-7H,5,8-9H2,1-4H3
InChIKeyROWGPHVZJSTLEJ-UHFFFAOYSA-N
XLogP2.25
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(Ethylsulfonylmethyl) thienyl methyl ketone
CID 129807864
1-[3-propylsulfonyl-5-[(3E)-3-(trifluoromethyl)penta-1,3-dien-2-yl]thiophen-2-yl]ethanone
CID 168888917
1-(Thiophen-2-yl)octane-1,3-dione
CID 255137
Ethanone, 2-(methylsulfonyl)-1-(2-thienyl)-
CID 4253076
(E)-4-propyl-1-thiophen-2-yloct-4-en-1-one
CID 11817572
(4,5-dimethyl-1-oxo-3,6-dihydro-2H-thiopyran-2-yl)-thiophen-2-ylmethanone
CID 15313071
(4-Oxo-4-thiophen-2-ylbutan-2-yl)sulfonylformaldehyde
CID 91275699
6-Methylsulfanyl-1-thiophen-2-ylhexane-1,4-dione
CID 102027576
5-Acetyl-2-ethylsulfonylthiophene
CID 129676860
Methyl (2-acetyl-5-ethyl-3-thienylthio)acetate
CID 129802147
Ethyl [(2-hexanoylthien-3-yl)mercapto]acetate
CID 129874635
2-Ethylsulfonyl-1-thiophen-2-ylpropan-1-one
CID 134929111

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfonylacetate?
The IUPAC name of tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfonylacetate (CID 116688127) is tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfonylacetate.
What is the SMILES notation for tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfonylacetate?
The canonical SMILES for tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfonylacetate is CCc1ccc(C(=O)CS(=O)(=O)CC(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfonylacetate?
The InChIKey is ROWGPHVZJSTLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S2/c1-5-10-6-7-12(20-10)11(15)8-21(17,18)9-13(16)19-14(2,3)4/h6-7H,5,8-9H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfonylacetate?
tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfonylacetate has a molecular weight of 332.44 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfonylacetate is sourced from PubChem (CID 116688127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).