methyl 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate

C15H18O3S — CID 85401784

IUPACmethyl 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(C(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
InChIKeyLOXGUJOFWZVOJN-UHFFFAOYSA-N
MW278.37 g/mol
LogP3.08
Rot. Bonds4

About methyl 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate

methyl 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate (PubChem CID 85401784) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is methyl 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate
PubChem CID85401784
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Namemethyl 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(C(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
InChIKeyLOXGUJOFWZVOJN-UHFFFAOYSA-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 1-(1-chloroethyl)-2-oxocyclopentane-1-carboxylate
CID 174604024
methyl 1-[(1S)-1-(furan-2-yl)-2-nitroethyl]-2-oxocyclopentane-1-carboxylate
CID 101485455
methyl N-[(E)-1-(1-acetyl-2-oxocyclopentyl)-3-phenylprop-2-enyl]carbamate
CID 143398451
ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate
CID 16759086
methyl (1S)-1-benzyl-2-oxocyclohexane-1-carboxylate
CID 13267388
methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
CID 134835902
2-acetyl-2-(1-phenylethyl)cyclohexan-1-one
CID 135038981
methyl (1R)-1-[(R)-(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
CID 135064302
tert-butyl (1R)-1-[(1S)-2-nitro-1-phenylethyl]-2-oxocyclopentane-1-carboxylate
CID 11631354
methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate
CID 10353592
ethyl (1R)-1-[(S)-furan-2-yl-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 102186138
tert-butyl N-benzylidenecarbamate;methyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclopentane-1-carboxylate;methyl 2-oxocyclopentane-1-carboxylate
CID 162166400

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate (CID 85401784) is methyl 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate is COC(=O)C1(C(C)Sc2ccccc2)CCCC1=O.
What is the InChIKey of methyl 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate?
The InChIKey is LOXGUJOFWZVOJN-UHFFFAOYSA-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.
What are the key properties of methyl 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate?
methyl 2-oxo-1-(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 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 85401784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).