methyl (3-oxocyclopentyl)methanesulfinate

C7H12O3S — CID 14037510

IUPACmethyl (3-oxocyclopentyl)methanesulfinate
SMILESCOS(=O)CC1CCC(=O)C1
InChIInChI=1S/C7H12O3S/c1-10-11(9)5-6-2-3-7(8)4-6/h6H,2-5H2,1H3
InChIKeyWVZBYQBBCLUHNU-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.67
Rot. Bonds3

About methyl (3-oxocyclopentyl)methanesulfinate

methyl (3-oxocyclopentyl)methanesulfinate (PubChem CID 14037510) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is methyl (3-oxocyclopentyl)methanesulfinate.

Molecular Properties

Compound Namemethyl (3-oxocyclopentyl)methanesulfinate
PubChem CID14037510
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Namemethyl (3-oxocyclopentyl)methanesulfinate
SMILESCOS(=O)CC1CCC(=O)C1
InChIInChI=1S/C7H12O3S/c1-10-11(9)5-6-2-3-7(8)4-6/h6H,2-5H2,1H3
InChIKeyWVZBYQBBCLUHNU-UHFFFAOYSA-N
XLogP0.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-oxocyclopentyl)methyl]cyclopentan-1-one
CID 121217828
bis(3-ethylcyclopentan-1-one);methane
CID 159745334
O-methyl 2-(3-oxocyclopentyl)ethanethioate
CID 13433392
3-pentylcyclopentan-1-one
CID 11040911
3-(3-methylbutyl)cyclopentan-1-one
CID 64521347
(3S)-3-(2-hydroxyethyl)cyclopentan-1-one
CID 71387530
2-[(1S)-3-oxocyclopentyl]acetaldehyde
CID 10534670
3-(2-methylsulfonylethyl)cyclopentan-1-one
CID 64521718
3-[(2-methoxyphenyl)methyl]cyclopentan-1-one
CID 64521537
3-(3-methoxypropylsulfinyl)cyclopentan-1-one
CID 64724920
3-but-3-enylcyclopentan-1-one
CID 13045271
4-[[methyl(propan-2-yl)amino]methyl]cyclohexan-1-one
CID 115240058

Frequently Asked Questions

What is the IUPAC name of methyl (3-oxocyclopentyl)methanesulfinate?
The IUPAC name of methyl (3-oxocyclopentyl)methanesulfinate (CID 14037510) is methyl (3-oxocyclopentyl)methanesulfinate.
What is the SMILES notation for methyl (3-oxocyclopentyl)methanesulfinate?
The canonical SMILES for methyl (3-oxocyclopentyl)methanesulfinate is COS(=O)CC1CCC(=O)C1.
What is the InChIKey of methyl (3-oxocyclopentyl)methanesulfinate?
The InChIKey is WVZBYQBBCLUHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-10-11(9)5-6-2-3-7(8)4-6/h6H,2-5H2,1H3.
What are the key properties of methyl (3-oxocyclopentyl)methanesulfinate?
methyl (3-oxocyclopentyl)methanesulfinate has a molecular weight of 176.24 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3-oxocyclopentyl)methanesulfinate is sourced from PubChem (CID 14037510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).