ethyl 4-cyclopentyl-4-oxo-2-(sulfanylmethyl)butanoate

C12H20O3S — CID 58168612

IUPACethyl 4-cyclopentyl-4-oxo-2-(sulfanylmethyl)butanoate
SMILESCCOC(=O)C(CS)CC(=O)C1CCCC1
InChIInChI=1S/C12H20O3S/c1-2-15-12(14)10(8-16)7-11(13)9-5-3-4-6-9/h9-10,16H,2-8H2,1H3
InChIKeySSZXZBXNGCJGMP-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.24
Rot. Bonds6

About ethyl 4-cyclopentyl-4-oxo-2-(sulfanylmethyl)butanoate

ethyl 4-cyclopentyl-4-oxo-2-(sulfanylmethyl)butanoate (PubChem CID 58168612) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is ethyl 4-cyclopentyl-4-oxo-2-(sulfanylmethyl)butanoate.

Molecular Properties

Compound Nameethyl 4-cyclopentyl-4-oxo-2-(sulfanylmethyl)butanoate
PubChem CID58168612
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Nameethyl 4-cyclopentyl-4-oxo-2-(sulfanylmethyl)butanoate
SMILESCCOC(=O)C(CS)CC(=O)C1CCCC1
InChIInChI=1S/C12H20O3S/c1-2-15-12(14)10(8-16)7-11(13)9-5-3-4-6-9/h9-10,16H,2-8H2,1H3
InChIKeySSZXZBXNGCJGMP-UHFFFAOYSA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-cyclopentyl-4-oxobutyrate
CID 10726631
3-Sulfanylhexyl 6-methyl-4-oxo-6-sulfanylheptanoate
CID 91134677
Ethyl (3-methyl-2-oxocyclopentyl)acetate
CID 14039356
Ethyl 2-Cyclopentylhexan-3-onecarboxylate
CID 18322313
Ethyl 9-oxo-15-mercapto-prostanoate
CID 18594804
methyl 7-[(1R,5R)-2-oxo-5-(3-sulfanyloctyl)cyclopentyl]heptanoate
CID 18594953
3-(Sulfanylmethyl)-5-(3-sulfanylpentan-3-yl)oxolan-2-one
CID 19378079
5-(3-Sulfanylbutyl)-3-(sulfanylmethyl)oxolan-2-one
CID 19378166
Pentyl 2-(3-methylbutyl)-6-sulfanylundecanoate
CID 20470243
Ethyl 2-(2-oxo-5-propylsulfanylcyclopentyl)heptanoate
CID 21565889
(1R)-2-[(2S)-2-methyl-3-sulfanylpropanoyl]cyclopentane-1-carboxylic acid
CID 44348112
methyl 6-oxo-7-[(1R,5S)-2-oxo-5-(1-sulfanyloctyl)cyclopentyl]heptanoate
CID 54004555

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopentyl-4-oxo-2-(sulfanylmethyl)butanoate?
The IUPAC name of ethyl 4-cyclopentyl-4-oxo-2-(sulfanylmethyl)butanoate (CID 58168612) is ethyl 4-cyclopentyl-4-oxo-2-(sulfanylmethyl)butanoate.
What is the SMILES notation for ethyl 4-cyclopentyl-4-oxo-2-(sulfanylmethyl)butanoate?
The canonical SMILES for ethyl 4-cyclopentyl-4-oxo-2-(sulfanylmethyl)butanoate is CCOC(=O)C(CS)CC(=O)C1CCCC1.
What is the InChIKey of ethyl 4-cyclopentyl-4-oxo-2-(sulfanylmethyl)butanoate?
The InChIKey is SSZXZBXNGCJGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-2-15-12(14)10(8-16)7-11(13)9-5-3-4-6-9/h9-10,16H,2-8H2,1H3.
What are the key properties of ethyl 4-cyclopentyl-4-oxo-2-(sulfanylmethyl)butanoate?
ethyl 4-cyclopentyl-4-oxo-2-(sulfanylmethyl)butanoate has a molecular weight of 244.36 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopentyl-4-oxo-2-(sulfanylmethyl)butanoate is sourced from PubChem (CID 58168612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).