1-(4-methoxythiophen-2-yl)-3-methylsulfonylpropan-1-one

C9H12O4S2 — CID 114969694

IUPAC1-(4-methoxythiophen-2-yl)-3-methylsulfonylpropan-1-one
SMILESCOc1csc(C(=O)CCS(C)(=O)=O)c1
InChIInChI=1S/C9H12O4S2/c1-13-7-5-9(14-6-7)8(10)3-4-15(2,11)12/h5-6H,3-4H2,1-2H3
InChIKeyTVJQGVLXNMMUNA-UHFFFAOYSA-N
MW248.32 g/mol
LogP1.37
Rot. Bonds5

About 1-(4-methoxythiophen-2-yl)-3-methylsulfonylpropan-1-one

1-(4-methoxythiophen-2-yl)-3-methylsulfonylpropan-1-one (PubChem CID 114969694) has the molecular formula C9H12O4S2 and a molecular weight of 248.32 g/mol. Its IUPAC name is 1-(4-methoxythiophen-2-yl)-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(4-methoxythiophen-2-yl)-3-methylsulfonylpropan-1-one
PubChem CID114969694
Molecular FormulaC9H12O4S2
Molecular Weight248.32 g/mol
Exact Mass248.02
IUPAC Name1-(4-methoxythiophen-2-yl)-3-methylsulfonylpropan-1-one
SMILESCOc1csc(C(=O)CCS(C)(=O)=O)c1
InChIInChI=1S/C9H12O4S2/c1-13-7-5-9(14-6-7)8(10)3-4-15(2,11)12/h5-6H,3-4H2,1-2H3
InChIKeyTVJQGVLXNMMUNA-UHFFFAOYSA-N
XLogP1.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxythiophen-2-yl)-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-(4-methoxythiophen-2-yl)-3-methylsulfonylpropan-1-one (CID 114969694) is 1-(4-methoxythiophen-2-yl)-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(4-methoxythiophen-2-yl)-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(4-methoxythiophen-2-yl)-3-methylsulfonylpropan-1-one is COc1csc(C(=O)CCS(C)(=O)=O)c1.
What is the InChIKey of 1-(4-methoxythiophen-2-yl)-3-methylsulfonylpropan-1-one?
The InChIKey is TVJQGVLXNMMUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S2/c1-13-7-5-9(14-6-7)8(10)3-4-15(2,11)12/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(4-methoxythiophen-2-yl)-3-methylsulfonylpropan-1-one?
1-(4-methoxythiophen-2-yl)-3-methylsulfonylpropan-1-one has a molecular weight of 248.32 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxythiophen-2-yl)-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 114969694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).