3-methylsulfonyl-1-(2-phenylcyclopropyl)propan-1-one

C13H16O3S — CID 114969559

IUPAC3-methylsulfonyl-1-(2-phenylcyclopropyl)propan-1-one
SMILESCS(=O)(=O)CCC(=O)C1CC1c1ccccc1
InChIInChI=1S/C13H16O3S/c1-17(15,16)8-7-13(14)12-9-11(12)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3
InChIKeySCMGEGORQBUCJR-UHFFFAOYSA-N
MW252.33 g/mol
LogP1.79
Rot. Bonds5

About 3-methylsulfonyl-1-(2-phenylcyclopropyl)propan-1-one

3-methylsulfonyl-1-(2-phenylcyclopropyl)propan-1-one (PubChem CID 114969559) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 3-methylsulfonyl-1-(2-phenylcyclopropyl)propan-1-one.

Molecular Properties

Compound Name3-methylsulfonyl-1-(2-phenylcyclopropyl)propan-1-one
PubChem CID114969559
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name3-methylsulfonyl-1-(2-phenylcyclopropyl)propan-1-one
SMILESCS(=O)(=O)CCC(=O)C1CC1c1ccccc1
InChIInChI=1S/C13H16O3S/c1-17(15,16)8-7-13(14)12-9-11(12)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3
InChIKeySCMGEGORQBUCJR-UHFFFAOYSA-N
XLogP1.79
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethylsulfonyl-1-(2-phenylcyclopropyl)butan-1-one
CID 114974523
3-(methylamino)-1-(2-phenylcyclopropyl)propan-1-one
CID 116561052
2-chloro-1-[(1S,2R)-2-phenylcyclopropyl]ethanone
CID 164769669
[4-(2-methylsulfonylethyl)piperazin-1-yl]-(2-phenylcyclopropyl)methanone
CID 110281141
ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346
3-dimethoxyphosphoryl-1-[(1S,2S)-2-phenylcyclopropyl]propan-1-one
CID 10708009
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
methyl 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanoate
CID 101155586
1-(2-phenylcyclopropyl)hex-5-en-1-one
CID 114974761
6-amino-4,4-dimethyl-1-(2-phenylcyclopropyl)hexan-1-one
CID 116574742
3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanenitrile
CID 86694682
2-(4-fluorophenyl)-1-[(1S,2S)-2-phenylcyclopropyl]ethanone
CID 159213870

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-(2-phenylcyclopropyl)propan-1-one?
The IUPAC name of 3-methylsulfonyl-1-(2-phenylcyclopropyl)propan-1-one (CID 114969559) is 3-methylsulfonyl-1-(2-phenylcyclopropyl)propan-1-one.
What is the SMILES notation for 3-methylsulfonyl-1-(2-phenylcyclopropyl)propan-1-one?
The canonical SMILES for 3-methylsulfonyl-1-(2-phenylcyclopropyl)propan-1-one is CS(=O)(=O)CCC(=O)C1CC1c1ccccc1.
What is the InChIKey of 3-methylsulfonyl-1-(2-phenylcyclopropyl)propan-1-one?
The InChIKey is SCMGEGORQBUCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-17(15,16)8-7-13(14)12-9-11(12)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3.
What are the key properties of 3-methylsulfonyl-1-(2-phenylcyclopropyl)propan-1-one?
3-methylsulfonyl-1-(2-phenylcyclopropyl)propan-1-one has a molecular weight of 252.33 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-(2-phenylcyclopropyl)propan-1-one is sourced from PubChem (CID 114969559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).