4-(2-methylbutylsulfonyl)-1-thiophen-2-ylbutan-1-one

C13H20O3S2 — CID 107767773

IUPAC4-(2-methylbutylsulfonyl)-1-thiophen-2-ylbutan-1-one
SMILESCCC(C)CS(=O)(=O)CCCC(=O)c1cccs1
InChIInChI=1S/C13H20O3S2/c1-3-11(2)10-18(15,16)9-5-6-12(14)13-7-4-8-17-13/h4,7-8,11H,3,5-6,9-10H2,1-2H3
InChIKeyLTSMWBFPFBIICU-UHFFFAOYSA-N
MW288.43 g/mol
LogP3.17
Rot. Bonds8

About 4-(2-methylbutylsulfonyl)-1-thiophen-2-ylbutan-1-one

4-(2-methylbutylsulfonyl)-1-thiophen-2-ylbutan-1-one (PubChem CID 107767773) has the molecular formula C13H20O3S2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 4-(2-methylbutylsulfonyl)-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-(2-methylbutylsulfonyl)-1-thiophen-2-ylbutan-1-one
PubChem CID107767773
Molecular FormulaC13H20O3S2
Molecular Weight288.43 g/mol
Exact Mass288.09
IUPAC Name4-(2-methylbutylsulfonyl)-1-thiophen-2-ylbutan-1-one
SMILESCCC(C)CS(=O)(=O)CCCC(=O)c1cccs1
InChIInChI=1S/C13H20O3S2/c1-3-11(2)10-18(15,16)9-5-6-12(14)13-7-4-8-17-13/h4,7-8,11H,3,5-6,9-10H2,1-2H3
InChIKeyLTSMWBFPFBIICU-UHFFFAOYSA-N
XLogP3.17
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-butan-2-ylsulfonyl-1-thiophen-2-ylbutan-1-one
CID 64643546
4-[ethyl(propan-2-yl)amino]-1-thiophen-2-ylbutan-1-one
CID 43792913
3-methyl-1-thiophen-2-ylpentan-1-one
CID 62621870
N-[(2R)-2-methylbutyl]sulfonylthiophene-2-carboxamide
CID 96531023
1-thiophen-2-yloctadec-9-en-1-one
CID 66809162
4-pentoxy-1-thiophen-2-ylbutan-1-one
CID 43793850
2-(2-methylbutylsulfanyl)-1-thiophen-2-ylethanone
CID 107752740
N-(2-methylpropyl)-5-oxo-5-thiophen-2-ylpentanamide
CID 110298004
4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one
CID 107752475
N-[2-(2-methylbutylsulfonyl)ethyl]-1-thiophen-2-ylethanamine
CID 107757631
5-hydroxy-1-thiophen-2-ylpentan-1-one
CID 102168662
4-amino-1-thiophen-2-ylbutan-1-one
CID 55267003

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutylsulfonyl)-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-(2-methylbutylsulfonyl)-1-thiophen-2-ylbutan-1-one (CID 107767773) is 4-(2-methylbutylsulfonyl)-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-(2-methylbutylsulfonyl)-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-(2-methylbutylsulfonyl)-1-thiophen-2-ylbutan-1-one is CCC(C)CS(=O)(=O)CCCC(=O)c1cccs1.
What is the InChIKey of 4-(2-methylbutylsulfonyl)-1-thiophen-2-ylbutan-1-one?
The InChIKey is LTSMWBFPFBIICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S2/c1-3-11(2)10-18(15,16)9-5-6-12(14)13-7-4-8-17-13/h4,7-8,11H,3,5-6,9-10H2,1-2H3.
What are the key properties of 4-(2-methylbutylsulfonyl)-1-thiophen-2-ylbutan-1-one?
4-(2-methylbutylsulfonyl)-1-thiophen-2-ylbutan-1-one has a molecular weight of 288.43 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutylsulfonyl)-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 107767773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).