4-tert-butylsulfonyl-1-cyclopropylbutan-1-one

C11H20O3S — CID 106727074

IUPAC4-tert-butylsulfonyl-1-cyclopropylbutan-1-one
SMILESCC(C)(C)S(=O)(=O)CCCC(=O)C1CC1
InChIInChI=1S/C11H20O3S/c1-11(2,3)15(13,14)8-4-5-10(12)9-6-7-9/h9H,4-8H2,1-3H3
InChIKeyROTKWSRMKFAGPM-UHFFFAOYSA-N
MW232.34 g/mol
LogP1.96
Rot. Bonds5

About 4-tert-butylsulfonyl-1-cyclopropylbutan-1-one

4-tert-butylsulfonyl-1-cyclopropylbutan-1-one (PubChem CID 106727074) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 4-tert-butylsulfonyl-1-cyclopropylbutan-1-one.

Molecular Properties

Compound Name4-tert-butylsulfonyl-1-cyclopropylbutan-1-one
PubChem CID106727074
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name4-tert-butylsulfonyl-1-cyclopropylbutan-1-one
SMILESCC(C)(C)S(=O)(=O)CCCC(=O)C1CC1
InChIInChI=1S/C11H20O3S/c1-11(2,3)15(13,14)8-4-5-10(12)9-6-7-9/h9H,4-8H2,1-3H3
InChIKeyROTKWSRMKFAGPM-UHFFFAOYSA-N
XLogP1.96
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(4-methylcyclohexyl)-4-methylsulfonylbutan-1-one
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1-cyclopropyl-6,6-dimethylheptane-1,5-dione
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CID 65402508
1-cyclopentyl-5,5-dimethylhexan-1-one
CID 59118963
1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-one
CID 105084255
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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfonyl-1-cyclopropylbutan-1-one?
The IUPAC name of 4-tert-butylsulfonyl-1-cyclopropylbutan-1-one (CID 106727074) is 4-tert-butylsulfonyl-1-cyclopropylbutan-1-one.
What is the SMILES notation for 4-tert-butylsulfonyl-1-cyclopropylbutan-1-one?
The canonical SMILES for 4-tert-butylsulfonyl-1-cyclopropylbutan-1-one is CC(C)(C)S(=O)(=O)CCCC(=O)C1CC1.
What is the InChIKey of 4-tert-butylsulfonyl-1-cyclopropylbutan-1-one?
The InChIKey is ROTKWSRMKFAGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-11(2,3)15(13,14)8-4-5-10(12)9-6-7-9/h9H,4-8H2,1-3H3.
What are the key properties of 4-tert-butylsulfonyl-1-cyclopropylbutan-1-one?
4-tert-butylsulfonyl-1-cyclopropylbutan-1-one has a molecular weight of 232.34 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfonyl-1-cyclopropylbutan-1-one is sourced from PubChem (CID 106727074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).