methyl 2-oxo-5-[(E)-1-phenylsulfanylbut-2-enyl]cyclopentane-1-carboxylate

C17H20O3S — CID 12879187

IUPACmethyl 2-oxo-5-[(E)-1-phenylsulfanylbut-2-enyl]cyclopentane-1-carboxylate
SMILESC/C=C/C(Sc1ccccc1)C1CCC(=O)C1C(=O)OC
InChIInChI=1S/C17H20O3S/c1-3-7-15(21-12-8-5-4-6-9-12)13-10-11-14(18)16(13)17(19)20-2/h3-9,13,15-16H,10-11H2,1-2H3/b7-3+
InChIKeyYCYRDWOFLIAQNQ-XVNBXDOJSA-N
MW304.41 g/mol
LogP3.49
Rot. Bonds5

About methyl 2-oxo-5-[(E)-1-phenylsulfanylbut-2-enyl]cyclopentane-1-carboxylate

methyl 2-oxo-5-[(E)-1-phenylsulfanylbut-2-enyl]cyclopentane-1-carboxylate (PubChem CID 12879187) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is methyl 2-oxo-5-[(E)-1-phenylsulfanylbut-2-enyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-5-[(E)-1-phenylsulfanylbut-2-enyl]cyclopentane-1-carboxylate
PubChem CID12879187
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Namemethyl 2-oxo-5-[(E)-1-phenylsulfanylbut-2-enyl]cyclopentane-1-carboxylate
SMILESC/C=C/C(Sc1ccccc1)C1CCC(=O)C1C(=O)OC
InChIInChI=1S/C17H20O3S/c1-3-7-15(21-12-8-5-4-6-9-12)13-10-11-14(18)16(13)17(19)20-2/h3-9,13,15-16H,10-11H2,1-2H3/b7-3+
InChIKeyYCYRDWOFLIAQNQ-XVNBXDOJSA-N
XLogP3.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-oxo-5-[(E)-1-phenylsulfanylbut-2-enyl]cyclopentane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-5-[(E)-1-phenylsulfanylbut-2-enyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 2-oxo-5-[(E)-1-phenylsulfanylbut-2-enyl]cyclopentane-1-carboxylate (CID 12879187) is methyl 2-oxo-5-[(E)-1-phenylsulfanylbut-2-enyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-oxo-5-[(E)-1-phenylsulfanylbut-2-enyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-oxo-5-[(E)-1-phenylsulfanylbut-2-enyl]cyclopentane-1-carboxylate is C/C=C/C(Sc1ccccc1)C1CCC(=O)C1C(=O)OC.
What is the InChIKey of methyl 2-oxo-5-[(E)-1-phenylsulfanylbut-2-enyl]cyclopentane-1-carboxylate?
The InChIKey is YCYRDWOFLIAQNQ-XVNBXDOJSA-N. The full InChI is InChI=1S/C17H20O3S/c1-3-7-15(21-12-8-5-4-6-9-12)13-10-11-14(18)16(13)17(19)20-2/h3-9,13,15-16H,10-11H2,1-2H3/b7-3+.
What are the key properties of methyl 2-oxo-5-[(E)-1-phenylsulfanylbut-2-enyl]cyclopentane-1-carboxylate?
methyl 2-oxo-5-[(E)-1-phenylsulfanylbut-2-enyl]cyclopentane-1-carboxylate has a molecular weight of 304.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-5-[(E)-1-phenylsulfanylbut-2-enyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 12879187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).