2-(3-methoxypropylsulfonyl)-1-(5-methylthiophen-2-yl)ethanone

C11H16O4S2 — CID 64637339

IUPAC2-(3-methoxypropylsulfonyl)-1-(5-methylthiophen-2-yl)ethanone
SMILESCOCCCS(=O)(=O)CC(=O)c1ccc(C)s1
InChIInChI=1S/C11H16O4S2/c1-9-4-5-11(16-9)10(12)8-17(13,14)7-3-6-15-2/h4-5H,3,6-8H2,1-2H3
InChIKeyVBIYFMDPDRFVMX-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.69
Rot. Bonds7

About 2-(3-methoxypropylsulfonyl)-1-(5-methylthiophen-2-yl)ethanone

2-(3-methoxypropylsulfonyl)-1-(5-methylthiophen-2-yl)ethanone (PubChem CID 64637339) has the molecular formula C11H16O4S2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfonyl)-1-(5-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-methoxypropylsulfonyl)-1-(5-methylthiophen-2-yl)ethanone
PubChem CID64637339
Molecular FormulaC11H16O4S2
Molecular Weight276.38 g/mol
Exact Mass276.05
IUPAC Name2-(3-methoxypropylsulfonyl)-1-(5-methylthiophen-2-yl)ethanone
SMILESCOCCCS(=O)(=O)CC(=O)c1ccc(C)s1
InChIInChI=1S/C11H16O4S2/c1-9-4-5-11(16-9)10(12)8-17(13,14)7-3-6-15-2/h4-5H,3,6-8H2,1-2H3
InChIKeyVBIYFMDPDRFVMX-UHFFFAOYSA-N
XLogP1.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-ethylsulfonyl-1-(5-methylthiophen-2-yl)butan-1-one
CID 114974581
2-(3-methoxypropylsulfonyl)-1-(3-methylphenyl)ethanone
CID 64637916
2-methoxyethyl 5-methylthiophene-2-carboxylate
CID 78830752
2-(2-methoxyphenyl)sulfonyl-1-(5-methylthiophen-2-yl)ethanone
CID 64637346
1-(5-fluoro-2-methoxyphenyl)-2-(3-methoxypropylsulfonyl)ethanone
CID 64636580
4-methoxy-4-methyl-1-(5-methylthiophen-2-yl)pentan-1-one
CID 103024423
3,3-dimethoxy-1-(5-methylthiophen-2-yl)propan-1-one
CID 115480651
2-cyclohexylsulfonyl-1-(5-methylthiophen-2-yl)ethanone
CID 64635420
4-hydroxy-1-(5-methylthiophen-2-yl)butan-1-one
CID 11819730
2-[1-methoxypropan-2-yl(methyl)amino]-1-(5-methylthiophen-2-yl)ethanone
CID 61451983
2-(2-methoxyethylsulfonyl)-1-(2-methylphenyl)ethanone
CID 64642016
5-(5-methylthiophen-2-yl)-5-oxopentanoic acid
CID 2760078

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylsulfonyl)-1-(5-methylthiophen-2-yl)ethanone?
The IUPAC name of 2-(3-methoxypropylsulfonyl)-1-(5-methylthiophen-2-yl)ethanone (CID 64637339) is 2-(3-methoxypropylsulfonyl)-1-(5-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-(3-methoxypropylsulfonyl)-1-(5-methylthiophen-2-yl)ethanone?
The canonical SMILES for 2-(3-methoxypropylsulfonyl)-1-(5-methylthiophen-2-yl)ethanone is COCCCS(=O)(=O)CC(=O)c1ccc(C)s1.
What is the InChIKey of 2-(3-methoxypropylsulfonyl)-1-(5-methylthiophen-2-yl)ethanone?
The InChIKey is VBIYFMDPDRFVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S2/c1-9-4-5-11(16-9)10(12)8-17(13,14)7-3-6-15-2/h4-5H,3,6-8H2,1-2H3.
What are the key properties of 2-(3-methoxypropylsulfonyl)-1-(5-methylthiophen-2-yl)ethanone?
2-(3-methoxypropylsulfonyl)-1-(5-methylthiophen-2-yl)ethanone has a molecular weight of 276.38 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfonyl)-1-(5-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 64637339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).