3-methylsulfonyl-1-(oxolan-3-yl)propan-1-one

C8H14O4S — CID 65329895

IUPAC3-methylsulfonyl-1-(oxolan-3-yl)propan-1-one
SMILESCS(=O)(=O)CCC(=O)C1CCOC1
InChIInChI=1S/C8H14O4S/c1-13(10,11)5-3-8(9)7-2-4-12-6-7/h7H,2-6H2,1H3
InChIKeyPOQLAZIZZJQNDT-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.03
Rot. Bonds4

About 3-methylsulfonyl-1-(oxolan-3-yl)propan-1-one

3-methylsulfonyl-1-(oxolan-3-yl)propan-1-one (PubChem CID 65329895) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 3-methylsulfonyl-1-(oxolan-3-yl)propan-1-one.

Molecular Properties

Compound Name3-methylsulfonyl-1-(oxolan-3-yl)propan-1-one
PubChem CID65329895
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name3-methylsulfonyl-1-(oxolan-3-yl)propan-1-one
SMILESCS(=O)(=O)CCC(=O)C1CCOC1
InChIInChI=1S/C8H14O4S/c1-13(10,11)5-3-8(9)7-2-4-12-6-7/h7H,2-6H2,1H3
InChIKeyPOQLAZIZZJQNDT-UHFFFAOYSA-N
XLogP0.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,4-dioxan-2-yl)-3-methylsulfonylpropan-1-one
CID 65350575
4,4-dimethyl-1-(oxolan-3-yl)pentan-1-one
CID 65330284
1-(oxolan-3-yl)nonan-1-one
CID 65330227
1-(oxolan-3-yl)heptan-1-one
CID 65330226
4-methyl-1-(oxolan-3-yl)pentan-1-one
CID 63563225
4-methylsulfonyl-2-(oxolane-3-carbonylamino)butanoic acid
CID 61272830
1-cyclopropyl-5-methylsulfonylpentan-1-one
CID 63351407
1-(oxolan-3-yl)oct-7-en-1-one
CID 107008260
1-(oxan-3-yl)pentan-1-one
CID 65332332
3-methyl-1-(oxolan-3-yl)pentan-1-one
CID 65330399
2-[(2-methylpropan-2-yl)oxy]-1-(oxolan-3-yl)ethanone
CID 104751821
3-(dimethylamino)-1-(oxan-3-yl)propan-1-one
CID 107135975

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-(oxolan-3-yl)propan-1-one?
The IUPAC name of 3-methylsulfonyl-1-(oxolan-3-yl)propan-1-one (CID 65329895) is 3-methylsulfonyl-1-(oxolan-3-yl)propan-1-one.
What is the SMILES notation for 3-methylsulfonyl-1-(oxolan-3-yl)propan-1-one?
The canonical SMILES for 3-methylsulfonyl-1-(oxolan-3-yl)propan-1-one is CS(=O)(=O)CCC(=O)C1CCOC1.
What is the InChIKey of 3-methylsulfonyl-1-(oxolan-3-yl)propan-1-one?
The InChIKey is POQLAZIZZJQNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-13(10,11)5-3-8(9)7-2-4-12-6-7/h7H,2-6H2,1H3.
What are the key properties of 3-methylsulfonyl-1-(oxolan-3-yl)propan-1-one?
3-methylsulfonyl-1-(oxolan-3-yl)propan-1-one has a molecular weight of 206.26 g/mol, XLogP of 0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-(oxolan-3-yl)propan-1-one is sourced from PubChem (CID 65329895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).