3-methyl-2-(methylsulfonylmethyl)cyclopentan-1-one

C8H14O3S — CID 18738791

IUPAC3-methyl-2-(methylsulfonylmethyl)cyclopentan-1-one
SMILESCC1CCC(=O)C1CS(C)(=O)=O
InChIInChI=1S/C8H14O3S/c1-6-3-4-8(9)7(6)5-12(2,10)11/h6-7H,3-5H2,1-2H3
InChIKeyBPNWYBQXHBAHBG-UHFFFAOYSA-N
MW190.26 g/mol
LogP0.65
Rot. Bonds2

About 3-methyl-2-(methylsulfonylmethyl)cyclopentan-1-one

3-methyl-2-(methylsulfonylmethyl)cyclopentan-1-one (PubChem CID 18738791) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 3-methyl-2-(methylsulfonylmethyl)cyclopentan-1-one.

Molecular Properties

Compound Name3-methyl-2-(methylsulfonylmethyl)cyclopentan-1-one
PubChem CID18738791
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name3-methyl-2-(methylsulfonylmethyl)cyclopentan-1-one
SMILESCC1CCC(=O)C1CS(C)(=O)=O
InChIInChI=1S/C8H14O3S/c1-6-3-4-8(9)7(6)5-12(2,10)11/h6-7H,3-5H2,1-2H3
InChIKeyBPNWYBQXHBAHBG-UHFFFAOYSA-N
XLogP0.65
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-hydroxypropyl)-3-methylcyclopentan-1-one
CID 130036338
2-[(E)-but-2-enyl]-3-methylcyclopentan-1-one
CID 131233020
2,2-dimethyl-3-[(1S,2R)-2-methyl-5-oxocyclopentyl]propanal
CID 10241447
2-but-3-ynyl-3-methylcyclopentan-1-one
CID 11275107
(3R)-3-methyl-2-(2-methylidenebutyl)cyclopentan-1-one
CID 117069569
2-methanidyl-3-methylcyclopentan-1-one;uranium
CID 59889972
2-methyl-3-(2-methylsulfonylethylsulfanyl)cyclopentan-1-one
CID 64904276
cis-(2R,3S)-2-[(3-hydroxyphenyl)methyl]-3-methylcyclopentan-1-one
CID 163487392
(1R,2S,3R)-3-ethyl-2-methyl-4-oxocyclohexane-1-carboxylic acid
CID 130777487
4-methyl-2-(3-methylsulfonylpropyl)cyclohexan-1-one
CID 63191577
(1R,5R,7R)-7-methylbicyclo[3.2.0]heptan-2-one
CID 129321356
cis-(2R,3S)-3-methyl-2-propan-2-ylcyclopentan-1-one
CID 14379837

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(methylsulfonylmethyl)cyclopentan-1-one?
The IUPAC name of 3-methyl-2-(methylsulfonylmethyl)cyclopentan-1-one (CID 18738791) is 3-methyl-2-(methylsulfonylmethyl)cyclopentan-1-one.
What is the SMILES notation for 3-methyl-2-(methylsulfonylmethyl)cyclopentan-1-one?
The canonical SMILES for 3-methyl-2-(methylsulfonylmethyl)cyclopentan-1-one is CC1CCC(=O)C1CS(C)(=O)=O.
What is the InChIKey of 3-methyl-2-(methylsulfonylmethyl)cyclopentan-1-one?
The InChIKey is BPNWYBQXHBAHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-6-3-4-8(9)7(6)5-12(2,10)11/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-methyl-2-(methylsulfonylmethyl)cyclopentan-1-one?
3-methyl-2-(methylsulfonylmethyl)cyclopentan-1-one has a molecular weight of 190.26 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(methylsulfonylmethyl)cyclopentan-1-one is sourced from PubChem (CID 18738791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).