methyl 1-(2-ethoxy-2-oxoethyl)-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate

C18H22O5S — CID 54118314

IUPACmethyl 1-(2-ethoxy-2-oxoethyl)-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)CC1(C(=O)OC)C(=O)CCC1CSc1ccccc1
InChIInChI=1S/C18H22O5S/c1-3-23-16(20)11-18(17(21)22-2)13(9-10-15(18)19)12-24-14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3
InChIKeyNLWQFUFHMHPMIX-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.87
Rot. Bonds7

About methyl 1-(2-ethoxy-2-oxoethyl)-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate

methyl 1-(2-ethoxy-2-oxoethyl)-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate (PubChem CID 54118314) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is methyl 1-(2-ethoxy-2-oxoethyl)-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-ethoxy-2-oxoethyl)-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate
PubChem CID54118314
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Namemethyl 1-(2-ethoxy-2-oxoethyl)-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)CC1(C(=O)OC)C(=O)CCC1CSc1ccccc1
InChIInChI=1S/C18H22O5S/c1-3-23-16(20)11-18(17(21)22-2)13(9-10-15(18)19)12-24-14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3
InChIKeyNLWQFUFHMHPMIX-UHFFFAOYSA-N
XLogP2.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-ethoxy-2-oxoethyl)-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(2-ethoxy-2-oxoethyl)-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate (CID 54118314) is methyl 1-(2-ethoxy-2-oxoethyl)-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(2-ethoxy-2-oxoethyl)-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(2-ethoxy-2-oxoethyl)-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate is CCOC(=O)CC1(C(=O)OC)C(=O)CCC1CSc1ccccc1.
What is the InChIKey of methyl 1-(2-ethoxy-2-oxoethyl)-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate?
The InChIKey is NLWQFUFHMHPMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S/c1-3-23-16(20)11-18(17(21)22-2)13(9-10-15(18)19)12-24-14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3.
What are the key properties of methyl 1-(2-ethoxy-2-oxoethyl)-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate?
methyl 1-(2-ethoxy-2-oxoethyl)-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-ethoxy-2-oxoethyl)-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 54118314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).