methyl 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfonylpropanoate

C12H16O5S2 — CID 64637102

IUPACmethyl 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)CC(=O)c1cc(C)sc1C
InChIInChI=1S/C12H16O5S2/c1-8-6-10(9(2)18-8)11(13)7-19(15,16)5-4-12(14)17-3/h6H,4-5,7H2,1-3H3
InChIKeyBPVWTOFDVGTHQS-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.53
Rot. Bonds6

About methyl 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfonylpropanoate

methyl 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfonylpropanoate (PubChem CID 64637102) has the molecular formula C12H16O5S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfonylpropanoate
PubChem CID64637102
Molecular FormulaC12H16O5S2
Molecular Weight304.39 g/mol
Exact Mass304.04
IUPAC Namemethyl 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)CC(=O)c1cc(C)sc1C
InChIInChI=1S/C12H16O5S2/c1-8-6-10(9(2)18-8)11(13)7-19(15,16)5-4-12(14)17-3/h6H,4-5,7H2,1-3H3
InChIKeyBPVWTOFDVGTHQS-UHFFFAOYSA-N
XLogP1.53
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfonylpropanoate?
The IUPAC name of methyl 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfonylpropanoate (CID 64637102) is methyl 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfonylpropanoate is COC(=O)CCS(=O)(=O)CC(=O)c1cc(C)sc1C.
What is the InChIKey of methyl 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfonylpropanoate?
The InChIKey is BPVWTOFDVGTHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S2/c1-8-6-10(9(2)18-8)11(13)7-19(15,16)5-4-12(14)17-3/h6H,4-5,7H2,1-3H3.
What are the key properties of methyl 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfonylpropanoate?
methyl 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfonylpropanoate has a molecular weight of 304.39 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfonylpropanoate is sourced from PubChem (CID 64637102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).