methyl (1S)-2-oxo-1-thiophen-2-ylcyclopentane-1-carboxylate

C11H12O3S — CID 134967494

IUPACmethyl (1S)-2-oxo-1-thiophen-2-ylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1(c2cccs2)CCCC1=O
InChIInChI=1S/C11H12O3S/c1-14-10(13)11(6-2-4-8(11)12)9-5-3-7-15-9/h3,5,7H,2,4,6H2,1H3/t11-/m1/s1
InChIKeyVPDKBDJJVKVERP-LLVKDONJSA-N
MW224.28 g/mol
LogP1.91
Rot. Bonds2

About methyl (1S)-2-oxo-1-thiophen-2-ylcyclopentane-1-carboxylate

methyl (1S)-2-oxo-1-thiophen-2-ylcyclopentane-1-carboxylate (PubChem CID 134967494) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is methyl (1S)-2-oxo-1-thiophen-2-ylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-2-oxo-1-thiophen-2-ylcyclopentane-1-carboxylate
PubChem CID134967494
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Namemethyl (1S)-2-oxo-1-thiophen-2-ylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@]1(c2cccs2)CCCC1=O
InChIInChI=1S/C11H12O3S/c1-14-10(13)11(6-2-4-8(11)12)9-5-3-7-15-9/h3,5,7H,2,4,6H2,1H3/t11-/m1/s1
InChIKeyVPDKBDJJVKVERP-LLVKDONJSA-N
XLogP1.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.91
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

methyl (1S)-1-(4-methylphenyl)-2-oxocyclopentane-1-carboxylate
CID 164684981
methyl (1R)-1-(cyclopenten-1-yl)-2-oxocyclopentane-1-carboxylate
CID 102349570
2-methyl-2-thiophen-2-ylcyclohexan-1-one
CID 54201898
(2R)-2-(ethylamino)-2-thiophen-2-ylcyclohexan-1-one
CID 6604469
dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate
CID 102099332
methyl 1-(4-chlorophenyl)-3-hydroxy-3-thiophen-2-ylcyclobutane-1-carboxylate
CID 135018842
methyl N-[(1-thiophen-2-ylcyclopropyl)methyl]carbamate
CID 30522713
(2R)-2-(methyliminomethyl)-2-thiophen-2-ylcyclohexan-1-one
CID 156552529
methyl (1R)-1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate
CID 7100553
methyl 1-(1-chloroethyl)-2-oxocyclopentane-1-carboxylate
CID 174604024
methyl 1-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate
CID 79734296
ethyl 1-(2-methoxyphenyl)-2-oxocyclopentane-1-carboxylate
CID 13040813

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-2-oxo-1-thiophen-2-ylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1S)-2-oxo-1-thiophen-2-ylcyclopentane-1-carboxylate (CID 134967494) is methyl (1S)-2-oxo-1-thiophen-2-ylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S)-2-oxo-1-thiophen-2-ylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S)-2-oxo-1-thiophen-2-ylcyclopentane-1-carboxylate is COC(=O)[C@]1(c2cccs2)CCCC1=O.
What is the InChIKey of methyl (1S)-2-oxo-1-thiophen-2-ylcyclopentane-1-carboxylate?
The InChIKey is VPDKBDJJVKVERP-LLVKDONJSA-N. The full InChI is InChI=1S/C11H12O3S/c1-14-10(13)11(6-2-4-8(11)12)9-5-3-7-15-9/h3,5,7H,2,4,6H2,1H3/t11-/m1/s1.
What are the key properties of methyl (1S)-2-oxo-1-thiophen-2-ylcyclopentane-1-carboxylate?
methyl (1S)-2-oxo-1-thiophen-2-ylcyclopentane-1-carboxylate has a molecular weight of 224.28 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-2-oxo-1-thiophen-2-ylcyclopentane-1-carboxylate is sourced from PubChem (CID 134967494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).