4-butan-2-ylsulfonyl-1-thiophen-2-ylbutan-1-one

C12H18O3S2 — CID 64643546

IUPAC4-butan-2-ylsulfonyl-1-thiophen-2-ylbutan-1-one
SMILESCCC(C)S(=O)(=O)CCCC(=O)c1cccs1
InChIInChI=1S/C12H18O3S2/c1-3-10(2)17(14,15)9-5-6-11(13)12-7-4-8-16-12/h4,7-8,10H,3,5-6,9H2,1-2H3
InChIKeyURBHZLNSAVWDOY-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.92
Rot. Bonds7

About 4-butan-2-ylsulfonyl-1-thiophen-2-ylbutan-1-one

4-butan-2-ylsulfonyl-1-thiophen-2-ylbutan-1-one (PubChem CID 64643546) has the molecular formula C12H18O3S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 4-butan-2-ylsulfonyl-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-butan-2-ylsulfonyl-1-thiophen-2-ylbutan-1-one
PubChem CID64643546
Molecular FormulaC12H18O3S2
Molecular Weight274.41 g/mol
Exact Mass274.07
IUPAC Name4-butan-2-ylsulfonyl-1-thiophen-2-ylbutan-1-one
SMILESCCC(C)S(=O)(=O)CCCC(=O)c1cccs1
InChIInChI=1S/C12H18O3S2/c1-3-10(2)17(14,15)9-5-6-11(13)12-7-4-8-16-12/h4,7-8,10H,3,5-6,9H2,1-2H3
InChIKeyURBHZLNSAVWDOY-UHFFFAOYSA-N
XLogP2.92
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methylbutylsulfonyl)-1-thiophen-2-ylbutan-1-one
CID 107767773
4-[ethyl(propan-2-yl)amino]-1-thiophen-2-ylbutan-1-one
CID 43792913
4-amino-1-thiophen-2-ylpentan-1-one
CID 116571816
N-(2-methylpropyl)-5-oxo-5-thiophen-2-ylpentanamide
CID 110298004
3-methyl-1-thiophen-2-ylpentan-1-one
CID 62621870
4-amino-1-thiophen-2-ylbutan-1-one
CID 55267003
5-hydroxy-1-thiophen-2-ylpentan-1-one
CID 102168662
4-(2,5-dichlorophenyl)sulfonyl-1-thiophen-2-ylbutan-1-one
CID 64643110
4-(4-butan-2-ylpiperazin-1-yl)-1-thiophen-2-ylbutan-1-one
CID 62773651
N-[2-(diethylamino)propyl]-5-oxo-5-thiophen-2-ylpentanamide
CID 110301508
4-pentoxy-1-thiophen-2-ylbutan-1-one
CID 43793850
ethyl 5-oxo-5-thiophen-2-ylpentanoate
CID 94259951

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylsulfonyl-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-butan-2-ylsulfonyl-1-thiophen-2-ylbutan-1-one (CID 64643546) is 4-butan-2-ylsulfonyl-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-butan-2-ylsulfonyl-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-butan-2-ylsulfonyl-1-thiophen-2-ylbutan-1-one is CCC(C)S(=O)(=O)CCCC(=O)c1cccs1.
What is the InChIKey of 4-butan-2-ylsulfonyl-1-thiophen-2-ylbutan-1-one?
The InChIKey is URBHZLNSAVWDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S2/c1-3-10(2)17(14,15)9-5-6-11(13)12-7-4-8-16-12/h4,7-8,10H,3,5-6,9H2,1-2H3.
What are the key properties of 4-butan-2-ylsulfonyl-1-thiophen-2-ylbutan-1-one?
4-butan-2-ylsulfonyl-1-thiophen-2-ylbutan-1-one has a molecular weight of 274.41 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylsulfonyl-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 64643546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).