1-methylsulfonyl-3-propan-2-yloxypropan-2-one

C7H14O4S — CID 115785118

IUPAC1-methylsulfonyl-3-propan-2-yloxypropan-2-one
SMILESCC(C)OCC(=O)CS(C)(=O)=O
InChIInChI=1S/C7H14O4S/c1-6(2)11-4-7(8)5-12(3,9)10/h6H,4-5H2,1-3H3
InChIKeyXARAWJYAGKLNLN-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.03
Rot. Bonds5

About 1-methylsulfonyl-3-propan-2-yloxypropan-2-one

1-methylsulfonyl-3-propan-2-yloxypropan-2-one (PubChem CID 115785118) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is 1-methylsulfonyl-3-propan-2-yloxypropan-2-one.

Molecular Properties

Compound Name1-methylsulfonyl-3-propan-2-yloxypropan-2-one
PubChem CID115785118
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name1-methylsulfonyl-3-propan-2-yloxypropan-2-one
SMILESCC(C)OCC(=O)CS(C)(=O)=O
InChIInChI=1S/C7H14O4S/c1-6(2)11-4-7(8)5-12(3,9)10/h6H,4-5H2,1-3H3
InChIKeyXARAWJYAGKLNLN-UHFFFAOYSA-N
XLogP0.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methoxy-3-methylsulfonylpropan-2-one
CID 44558334
1-(dimethylamino)-3-propan-2-yloxypropan-2-one
CID 79567997
4-amino-1-propan-2-yloxypentan-2-one
CID 116555847
4,4,4-trifluoro-1-propan-2-yloxybutan-2-one
CID 79568383
4-ethyl-1-propan-2-yloxyhexan-2-one
CID 105125435
tert-butyl 3-oxo-4-propan-2-yloxybutanoate
CID 57444543
4-amino-5,5-dimethyl-1-propan-2-yloxyhexan-2-one
CID 116608413
1-methoxy-3-propan-2-ylsulfonylpropan-2-one
CID 107511613
(2-methylsulfonylacetyl) 2-methylsulfonylacetate
CID 54337400
3,3-dimethyl-1-propan-2-yloxybutan-2-one
CID 43798828
4-(aminomethyl)-1-propan-2-yloxyhexan-2-one
CID 116596211
1-propan-2-yloxybut-3-en-2-one
CID 105110955

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-propan-2-yloxypropan-2-one?
The IUPAC name of 1-methylsulfonyl-3-propan-2-yloxypropan-2-one (CID 115785118) is 1-methylsulfonyl-3-propan-2-yloxypropan-2-one.
What is the SMILES notation for 1-methylsulfonyl-3-propan-2-yloxypropan-2-one?
The canonical SMILES for 1-methylsulfonyl-3-propan-2-yloxypropan-2-one is CC(C)OCC(=O)CS(C)(=O)=O.
What is the InChIKey of 1-methylsulfonyl-3-propan-2-yloxypropan-2-one?
The InChIKey is XARAWJYAGKLNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-6(2)11-4-7(8)5-12(3,9)10/h6H,4-5H2,1-3H3.
What are the key properties of 1-methylsulfonyl-3-propan-2-yloxypropan-2-one?
1-methylsulfonyl-3-propan-2-yloxypropan-2-one has a molecular weight of 194.25 g/mol, XLogP of 0.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-propan-2-yloxypropan-2-one is sourced from PubChem (CID 115785118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).