4-ethylsulfonyl-1-(5-methylthiophen-2-yl)butan-1-one

C11H16O3S2 — CID 114974581

IUPAC4-ethylsulfonyl-1-(5-methylthiophen-2-yl)butan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1ccc(C)s1
InChIInChI=1S/C11H16O3S2/c1-3-16(13,14)8-4-5-10(12)11-7-6-9(2)15-11/h6-7H,3-5,8H2,1-2H3
InChIKeyUCZJDMPFZFFNSR-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.45
Rot. Bonds6

About 4-ethylsulfonyl-1-(5-methylthiophen-2-yl)butan-1-one

4-ethylsulfonyl-1-(5-methylthiophen-2-yl)butan-1-one (PubChem CID 114974581) has the molecular formula C11H16O3S2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-(5-methylthiophen-2-yl)butan-1-one.

Molecular Properties

Compound Name4-ethylsulfonyl-1-(5-methylthiophen-2-yl)butan-1-one
PubChem CID114974581
Molecular FormulaC11H16O3S2
Molecular Weight260.38 g/mol
Exact Mass260.05
IUPAC Name4-ethylsulfonyl-1-(5-methylthiophen-2-yl)butan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1ccc(C)s1
InChIInChI=1S/C11H16O3S2/c1-3-16(13,14)8-4-5-10(12)11-7-6-9(2)15-11/h6-7H,3-5,8H2,1-2H3
InChIKeyUCZJDMPFZFFNSR-UHFFFAOYSA-N
XLogP2.45
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-1-(5-methylthiophen-2-yl)butan-1-one
CID 11819730
5-(5-methylthiophen-2-yl)-5-oxopentanoic acid
CID 2760078
6-(5-methylthiophen-2-yl)-6-oxohexanoic acid
CID 43446803
2-(3-methoxypropylsulfonyl)-1-(5-methylthiophen-2-yl)ethanone
CID 64637339
4-(benzenesulfonyl)-1-[5-(5-methylthiophen-2-yl)thiophen-2-yl]butan-1-one
CID 101095190
1-(4,5-dibromothiophen-2-yl)-4-ethylsulfonylbutan-1-one
CID 114974548
1-(5-methylthiophen-2-yl)octane-1,3-dione
CID 43138829
4-ethylsulfonyl-1-phenylbutan-1-one
CID 61057259
4-amino-1-(5-methylthiophen-2-yl)pentan-1-one
CID 116571604
4-methoxy-4-methyl-1-(5-methylthiophen-2-yl)pentan-1-one
CID 103024423
(4S)-4,5-dihydroxy-1-(5-methylthiophen-2-yl)pentan-1-one
CID 149121842
4,4-diethoxy-1-(5-methylthiophen-2-yl)butane-1,3-dione
CID 62111836

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-(5-methylthiophen-2-yl)butan-1-one?
The IUPAC name of 4-ethylsulfonyl-1-(5-methylthiophen-2-yl)butan-1-one (CID 114974581) is 4-ethylsulfonyl-1-(5-methylthiophen-2-yl)butan-1-one.
What is the SMILES notation for 4-ethylsulfonyl-1-(5-methylthiophen-2-yl)butan-1-one?
The canonical SMILES for 4-ethylsulfonyl-1-(5-methylthiophen-2-yl)butan-1-one is CCS(=O)(=O)CCCC(=O)c1ccc(C)s1.
What is the InChIKey of 4-ethylsulfonyl-1-(5-methylthiophen-2-yl)butan-1-one?
The InChIKey is UCZJDMPFZFFNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S2/c1-3-16(13,14)8-4-5-10(12)11-7-6-9(2)15-11/h6-7H,3-5,8H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-1-(5-methylthiophen-2-yl)butan-1-one?
4-ethylsulfonyl-1-(5-methylthiophen-2-yl)butan-1-one has a molecular weight of 260.38 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1-(5-methylthiophen-2-yl)butan-1-one is sourced from PubChem (CID 114974581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).