2-methylsulfanylethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate

C13H20O4S — CID 11623190

IUPAC2-methylsulfanylethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
SMILESCSCCOC(=O)C1(CCC(C)=O)CCCC1=O
InChIInChI=1S/C13H20O4S/c1-10(14)5-7-13(6-3-4-11(13)15)12(16)17-8-9-18-2/h3-9H2,1-2H3
InChIKeyHMXYQAJJSWECCC-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.00
Rot. Bonds7

About 2-methylsulfanylethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate

2-methylsulfanylethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate (PubChem CID 11623190) has the molecular formula C13H20O4S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-methylsulfanylethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name2-methylsulfanylethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
PubChem CID11623190
Molecular FormulaC13H20O4S
Molecular Weight272.37 g/mol
Exact Mass272.11
IUPAC Name2-methylsulfanylethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
SMILESCSCCOC(=O)C1(CCC(C)=O)CCCC1=O
InChIInChI=1S/C13H20O4S/c1-10(14)5-7-13(6-3-4-11(13)15)12(16)17-8-9-18-2/h3-9H2,1-2H3
InChIKeyHMXYQAJJSWECCC-UHFFFAOYSA-N
XLogP2.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Cyclopentanecarboxylic acid, 2-oxo-1-(3-oxobutyl)-, methyl ester
CID 11356301
Cyclopentanecarboxylic acid, 2-oxo-1-(3-oxobutyl)-, ethyl ester
CID 11806371
2-Methylpropyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
CID 397722
Ethyl 2-acetyl-5-oxo-2-(3-oxobutyl)hexanoate
CID 59379795
Methyl 4-oxo-3-(3-oxobutyl)thiolane-3-carboxylate
CID 121215959
Ethyl 2-oxo-1-(3-oxopropyl)cyclopentanecarboxylate
CID 11138414
Ethyl 2-oxo-1-(3-oxopentyl)cyclopentane-1-carboxylate
CID 71353454
[2-Ethyl-3,4-dioxo-2-(2-oxo-4-sulfanylbutanoyl)-6-sulfanylhexyl] 3-sulfanylpropanoate
CID 58479535
propan-2-yl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
CID 10681506
methyl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
CID 10822415
2-methylpropyl (1S)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
CID 10848551
ethyl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
CID 10944140

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
The IUPAC name of 2-methylsulfanylethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate (CID 11623190) is 2-methylsulfanylethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate.
What is the SMILES notation for 2-methylsulfanylethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
The canonical SMILES for 2-methylsulfanylethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate is CSCCOC(=O)C1(CCC(C)=O)CCCC1=O.
What is the InChIKey of 2-methylsulfanylethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
The InChIKey is HMXYQAJJSWECCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S/c1-10(14)5-7-13(6-3-4-11(13)15)12(16)17-8-9-18-2/h3-9H2,1-2H3.
What are the key properties of 2-methylsulfanylethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
2-methylsulfanylethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate has a molecular weight of 272.37 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 11623190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).