methyl 1-benzyl-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate

C21H22O3S — CID 13017495

IUPACmethyl 1-benzyl-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)C(=O)CCC1CSc1ccccc1
InChIInChI=1S/C21H22O3S/c1-24-20(23)21(14-16-8-4-2-5-9-16)17(12-13-19(21)22)15-25-18-10-6-3-7-11-18/h2-11,17H,12-15H2,1H3
InChIKeyAFMYFWIKBWWQDY-UHFFFAOYSA-N
MW354.47 g/mol
LogP4.16
Rot. Bonds6

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

methyl 1-benzyl-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate (PubChem CID 13017495) has the molecular formula C21H22O3S and a molecular weight of 354.47 g/mol. Its IUPAC name is methyl 1-benzyl-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate
PubChem CID13017495
Molecular FormulaC21H22O3S
Molecular Weight354.47 g/mol
Exact Mass354.13
IUPAC Namemethyl 1-benzyl-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)C(=O)CCC1CSc1ccccc1
InChIInChI=1S/C21H22O3S/c1-24-20(23)21(14-16-8-4-2-5-9-16)17(12-13-19(21)22)15-25-18-10-6-3-7-11-18/h2-11,17H,12-15H2,1H3
InChIKeyAFMYFWIKBWWQDY-UHFFFAOYSA-N
XLogP4.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 54.16
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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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-benzyl-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate (CID 13017495) is methyl 1-benzyl-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-benzyl-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-benzyl-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate is COC(=O)C1(Cc2ccccc2)C(=O)CCC1CSc1ccccc1.
What is the InChIKey of methyl 1-benzyl-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate?
The InChIKey is AFMYFWIKBWWQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3S/c1-24-20(23)21(14-16-8-4-2-5-9-16)17(12-13-19(21)22)15-25-18-10-6-3-7-11-18/h2-11,17H,12-15H2,1H3.
What are the key properties of methyl 1-benzyl-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate?
methyl 1-benzyl-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate has a molecular weight of 354.47 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-2-oxo-5-(phenylsulfanylmethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 13017495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).