methyl 4-cyclopentylsulfanyl-2-methyl-3-oxobutanoate

C11H18O3S — CID 65140834

IUPACmethyl 4-cyclopentylsulfanyl-2-methyl-3-oxobutanoate
SMILESCOC(=O)C(C)C(=O)CSC1CCCC1
InChIInChI=1S/C11H18O3S/c1-8(11(13)14-2)10(12)7-15-9-5-3-4-6-9/h8-9H,3-7H2,1-2H3
InChIKeyMOHMUFONZQZQIN-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.04
Rot. Bonds5

About methyl 4-cyclopentylsulfanyl-2-methyl-3-oxobutanoate

methyl 4-cyclopentylsulfanyl-2-methyl-3-oxobutanoate (PubChem CID 65140834) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is methyl 4-cyclopentylsulfanyl-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-cyclopentylsulfanyl-2-methyl-3-oxobutanoate
PubChem CID65140834
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Namemethyl 4-cyclopentylsulfanyl-2-methyl-3-oxobutanoate
SMILESCOC(=O)C(C)C(=O)CSC1CCCC1
InChIInChI=1S/C11H18O3S/c1-8(11(13)14-2)10(12)7-15-9-5-3-4-6-9/h8-9H,3-7H2,1-2H3
InChIKeyMOHMUFONZQZQIN-UHFFFAOYSA-N
XLogP2.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(2-cyclopentylsulfanylacetyl)propanedioate
CID 65140737
methyl 5-cyclohexyl-2-methyl-3-oxopentanoate
CID 139977687
methyl 2-methyl-3-oxo-4-propylsulfanylbutanoate
CID 65129114
1-O-(cyclopentylmethyl) 3-O-methyl 2-methylpropanedioate
CID 174748990
methyl 4-cyclohexylsulfanyl-2-(methylamino)butanoate
CID 63035399
1-cyclopentylsulfanyl-4-methylpent-4-en-2-one
CID 79179966
1-cyclopentylsulfanyl-6-methylheptan-2-one
CID 83158089
methyl (2S)-3-methyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoate
CID 104940371
methyl 4-chloro-2-methyl-3-oxobutanoate
CID 87134668
dimethyl 2-methyl-3-oxopentanedioate
CID 10943223
1-cyclopentylsulfanylpentan-2-one
CID 63115613
methyl 4-methyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]pentanoate
CID 114626748

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclopentylsulfanyl-2-methyl-3-oxobutanoate?
The IUPAC name of methyl 4-cyclopentylsulfanyl-2-methyl-3-oxobutanoate (CID 65140834) is methyl 4-cyclopentylsulfanyl-2-methyl-3-oxobutanoate.
What is the SMILES notation for methyl 4-cyclopentylsulfanyl-2-methyl-3-oxobutanoate?
The canonical SMILES for methyl 4-cyclopentylsulfanyl-2-methyl-3-oxobutanoate is COC(=O)C(C)C(=O)CSC1CCCC1.
What is the InChIKey of methyl 4-cyclopentylsulfanyl-2-methyl-3-oxobutanoate?
The InChIKey is MOHMUFONZQZQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c1-8(11(13)14-2)10(12)7-15-9-5-3-4-6-9/h8-9H,3-7H2,1-2H3.
What are the key properties of methyl 4-cyclopentylsulfanyl-2-methyl-3-oxobutanoate?
methyl 4-cyclopentylsulfanyl-2-methyl-3-oxobutanoate has a molecular weight of 230.33 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclopentylsulfanyl-2-methyl-3-oxobutanoate is sourced from PubChem (CID 65140834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).