1-(2,2-dimethylpropylsulfonyl)propan-2-one

C8H16O3S — CID 58530448

IUPAC1-(2,2-dimethylpropylsulfonyl)propan-2-one
SMILESCC(=O)CS(=O)(=O)CC(C)(C)C
InChIInChI=1S/C8H16O3S/c1-7(9)5-12(10,11)6-8(2,3)4/h5-6H2,1-4H3
InChIKeyNBAWONQAYKIJHY-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.04
Rot. Bonds3

About 1-(2,2-dimethylpropylsulfonyl)propan-2-one

1-(2,2-dimethylpropylsulfonyl)propan-2-one (PubChem CID 58530448) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 1-(2,2-dimethylpropylsulfonyl)propan-2-one.

Molecular Properties

Compound Name1-(2,2-dimethylpropylsulfonyl)propan-2-one
PubChem CID58530448
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name1-(2,2-dimethylpropylsulfonyl)propan-2-one
SMILESCC(=O)CS(=O)(=O)CC(C)(C)C
InChIInChI=1S/C8H16O3S/c1-7(9)5-12(10,11)6-8(2,3)4/h5-6H2,1-4H3
InChIKeyNBAWONQAYKIJHY-UHFFFAOYSA-N
XLogP1.04
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-dimethylpropylsulfonyl)ethanethiol
CID 167134415
3,3-dimethyl-1-(2-methylpropylsulfonyl)butan-2-one
CID 64641996
1-(propan-2-ylsulfonimidoyl)propan-2-one
CID 160692010
2-(2-amino-2-methylpropyl)sulfonyl-N-tert-butylacetamide
CID 81188442
4-(2-oxopropylsulfonyl)butanenitrile
CID 82183186
CID 159178711
CID 159178711
1-(3-methoxypropylsulfonyl)-2,2-dimethylpropane
CID 134597513
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpropan-2-one
CID 19835225
N-(2,2-dimethylpropylsulfonyl)-2-methylbut-2-enamide
CID 154807595
1-[2-(3-aminophenoxy)ethylsulfonyl]propan-2-one
CID 82182930
N-tert-butyl-N,2,2-trimethylpropane-1-sulfonamide
CID 122607675
3,3-dimethyl-2-oxobutane-1-sulfonyl chloride
CID 115021593

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropylsulfonyl)propan-2-one?
The IUPAC name of 1-(2,2-dimethylpropylsulfonyl)propan-2-one (CID 58530448) is 1-(2,2-dimethylpropylsulfonyl)propan-2-one.
What is the SMILES notation for 1-(2,2-dimethylpropylsulfonyl)propan-2-one?
The canonical SMILES for 1-(2,2-dimethylpropylsulfonyl)propan-2-one is CC(=O)CS(=O)(=O)CC(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropylsulfonyl)propan-2-one?
The InChIKey is NBAWONQAYKIJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-7(9)5-12(10,11)6-8(2,3)4/h5-6H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropylsulfonyl)propan-2-one?
1-(2,2-dimethylpropylsulfonyl)propan-2-one has a molecular weight of 192.28 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropylsulfonyl)propan-2-one is sourced from PubChem (CID 58530448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).