methyl (1R)-2-oxo-1-[(1S)-1-phenylsulfanylethyl]cyclopentane-1-carboxylate

C15H18O3S — CID 11108664

IUPACmethyl (1R)-2-oxo-1-[(1S)-1-phenylsulfanylethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1([C@H](C)Sc2ccccc2)CCCC1=O
InChIInChI=1S/C15H18O3S/c1-11(19-12-7-4-3-5-8-12)15(14(17)18-2)10-6-9-13(15)16/h3-5,7-8,11H,6,9-10H2,1-2H3/t11-,15+/m0/s1
InChIKeyLOXGUJOFWZVOJN-XHDPSFHLSA-N
MW278.37 g/mol
LogP3.08
Rot. Bonds4

About methyl (1R)-2-oxo-1-[(1S)-1-phenylsulfanylethyl]cyclopentane-1-carboxylate

methyl (1R)-2-oxo-1-[(1S)-1-phenylsulfanylethyl]cyclopentane-1-carboxylate (PubChem CID 11108664) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is methyl (1R)-2-oxo-1-[(1S)-1-phenylsulfanylethyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-2-oxo-1-[(1S)-1-phenylsulfanylethyl]cyclopentane-1-carboxylate
PubChem CID11108664
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Namemethyl (1R)-2-oxo-1-[(1S)-1-phenylsulfanylethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1([C@H](C)Sc2ccccc2)CCCC1=O
InChIInChI=1S/C15H18O3S/c1-11(19-12-7-4-3-5-8-12)15(14(17)18-2)10-6-9-13(15)16/h3-5,7-8,11H,6,9-10H2,1-2H3/t11-,15+/m0/s1
InChIKeyLOXGUJOFWZVOJN-XHDPSFHLSA-N
XLogP3.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.08
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 4-oxo-3-(phenylthio)cyclohexanecarboxylate
CID 364920
methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
Methyl 2-(4-fluorophenyl)sulfinyl-1-methylcyclopentane-1-carboxylate
CID 134203548
Methyl 3-oxo-5-(phenylsulfanyl)pentanoate
CID 12764772
Ethyl 3-oxo-5-phenylsulfanylpentanoate
CID 11379762
ethyl 5-oxo-1-phenyl-3,4-dihydro-2H-thiopyran-6-carboxylate
CID 13758826
Ethyl 3-oxo-1-phenyl-1lambda4-thiacycloheptene-2-carboxylate
CID 13758828
Methyl 1-[3,3-bis(phenylsulfanyl)cyclohexyl]-2-oxocyclopentane-1-carboxylate
CID 13927500
methyl 2-[(1S)-3-oxocyclopentyl]-2-phenylsulfanylacetate
CID 14225594
Ethyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate
CID 53388094
Methyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate
CID 72751296
Methyl 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate
CID 85401784

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-2-oxo-1-[(1S)-1-phenylsulfanylethyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl (1R)-2-oxo-1-[(1S)-1-phenylsulfanylethyl]cyclopentane-1-carboxylate (CID 11108664) is methyl (1R)-2-oxo-1-[(1S)-1-phenylsulfanylethyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R)-2-oxo-1-[(1S)-1-phenylsulfanylethyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R)-2-oxo-1-[(1S)-1-phenylsulfanylethyl]cyclopentane-1-carboxylate is COC(=O)[C@@]1([C@H](C)Sc2ccccc2)CCCC1=O.
What is the InChIKey of methyl (1R)-2-oxo-1-[(1S)-1-phenylsulfanylethyl]cyclopentane-1-carboxylate?
The InChIKey is LOXGUJOFWZVOJN-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H18O3S/c1-11(19-12-7-4-3-5-8-12)15(14(17)18-2)10-6-9-13(15)16/h3-5,7-8,11H,6,9-10H2,1-2H3/t11-,15+/m0/s1.
What are the key properties of methyl (1R)-2-oxo-1-[(1S)-1-phenylsulfanylethyl]cyclopentane-1-carboxylate?
methyl (1R)-2-oxo-1-[(1S)-1-phenylsulfanylethyl]cyclopentane-1-carboxylate has a molecular weight of 278.37 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-2-oxo-1-[(1S)-1-phenylsulfanylethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 11108664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).