2-methylsulfanylethyl 2-oxocyclopentane-1-carboxylate

C9H14O3S — CID 11535771

IUPAC2-methylsulfanylethyl 2-oxocyclopentane-1-carboxylate
SMILESCSCCOC(=O)C1CCCC1=O
InChIInChI=1S/C9H14O3S/c1-13-6-5-12-9(11)7-3-2-4-8(7)10/h7H,2-6H2,1H3
InChIKeyOBYMKBZLVSXHQX-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.26
Rot. Bonds4

About 2-methylsulfanylethyl 2-oxocyclopentane-1-carboxylate

2-methylsulfanylethyl 2-oxocyclopentane-1-carboxylate (PubChem CID 11535771) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is 2-methylsulfanylethyl 2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Name2-methylsulfanylethyl 2-oxocyclopentane-1-carboxylate
PubChem CID11535771
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Name2-methylsulfanylethyl 2-oxocyclopentane-1-carboxylate
SMILESCSCCOC(=O)C1CCCC1=O
InChIInChI=1S/C9H14O3S/c1-13-6-5-12-9(11)7-3-2-4-8(7)10/h7H,2-6H2,1H3
InChIKeyOBYMKBZLVSXHQX-UHFFFAOYSA-N
XLogP1.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Ethyl 2-oxocyclopentanecarboxylate
CID 69136
Ethyl 2-methyl-3-oxothiane-2-carboxylate
CID 155820031
Ethyl 2-oxo-1-(trifluoromethylsulfanyl)cyclopentane-1-carboxylate
CID 177855291
ethyl (1R)-2-oxocyclopentane-1-carboxylate
CID 736719
Ethyl 3-(1-methylsulfanylcyclopropyl)-3-oxopropanoate
CID 154943686
Ethyl 5-methyl-4-oxo-tetrahydrothiophene-3-carboxylate
CID 458299
(R,S)-2-Oxo-cyclopentanecarboxylic acid ethyl ester
CID 736718
Propyl 2-oxocyclopentane-1-carboxylate
CID 14908170
ethyl 2-(18O)oxocyclopentane-1-carboxylate
CID 102165715
Ethyl 4-oxo-5-propan-2-ylthiolane-3-carboxylate
CID 10036263
Ethyl 5,5-dimethyl-3-oxothiolane-2-carboxylate
CID 12716257
Ethyl 4-methyl-3-oxothiolane-2-carboxylate
CID 12716259

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 2-oxocyclopentane-1-carboxylate?
The IUPAC name of 2-methylsulfanylethyl 2-oxocyclopentane-1-carboxylate (CID 11535771) is 2-methylsulfanylethyl 2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for 2-methylsulfanylethyl 2-oxocyclopentane-1-carboxylate?
The canonical SMILES for 2-methylsulfanylethyl 2-oxocyclopentane-1-carboxylate is CSCCOC(=O)C1CCCC1=O.
What is the InChIKey of 2-methylsulfanylethyl 2-oxocyclopentane-1-carboxylate?
The InChIKey is OBYMKBZLVSXHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-13-6-5-12-9(11)7-3-2-4-8(7)10/h7H,2-6H2,1H3.
What are the key properties of 2-methylsulfanylethyl 2-oxocyclopentane-1-carboxylate?
2-methylsulfanylethyl 2-oxocyclopentane-1-carboxylate has a molecular weight of 202.27 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 11535771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).