3-ethoxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one

C18H24O3S — CID 139608722

IUPAC3-ethoxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one
SMILESCCOC1CC(=O)CC1C(Sc1ccccc1)C(C)=COC
InChIInChI=1S/C18H24O3S/c1-4-21-17-11-14(19)10-16(17)18(13(2)12-20-3)22-15-8-6-5-7-9-15/h5-9,12,16-18H,4,10-11H2,1-3H3
InChIKeyPCWWCOFBKMADNR-UHFFFAOYSA-N
MW320.45 g/mol
LogP4.08
Rot. Bonds7

About 3-ethoxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one

3-ethoxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one (PubChem CID 139608722) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is 3-ethoxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one.

Molecular Properties

Compound Name3-ethoxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one
PubChem CID139608722
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Name3-ethoxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one
SMILESCCOC1CC(=O)CC1C(Sc1ccccc1)C(C)=COC
InChIInChI=1S/C18H24O3S/c1-4-21-17-11-14(19)10-16(17)18(13(2)12-20-3)22-15-8-6-5-7-9-15/h5-9,12,16-18H,4,10-11H2,1-3H3
InChIKeyPCWWCOFBKMADNR-UHFFFAOYSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
5-Methoxy-4-methyl-6-phenyl-6-phenylsulfanylhexan-3-one
CID 14227221
4-Methoxy-5-phenylsulfanylundecan-2-one
CID 14227224
6-Cyclohexyl-5-methoxy-2,2-dimethyl-6-phenylsulfanylhexan-3-one
CID 14227225
5-Methoxy-4-methyl-6-phenylsulfanyldodecan-3-one
CID 134874868
5-Methoxy-2,2,4-trimethyl-6-phenylsulfanyldodecan-3-one
CID 134874869
5-Cyclohexyl-4-methoxy-5-phenylsulfanylpentan-2-one
CID 134874870
5-Methoxy-6-phenyl-6-phenylsulfanylhexan-3-one
CID 134874909
4-Methoxy-3-methyl-5-phenyl-5-phenylsulfanylpentan-2-one
CID 134874910
6-Cyclohexyl-5-methoxy-6-phenylsulfanylhexan-3-one
CID 134874912
5-Cyclohexyl-4-methoxy-3-methyl-5-phenylsulfanylpentan-2-one
CID 134874913

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one?
The IUPAC name of 3-ethoxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one (CID 139608722) is 3-ethoxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one.
What is the SMILES notation for 3-ethoxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one?
The canonical SMILES for 3-ethoxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one is CCOC1CC(=O)CC1C(Sc1ccccc1)C(C)=COC.
What is the InChIKey of 3-ethoxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one?
The InChIKey is PCWWCOFBKMADNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3S/c1-4-21-17-11-14(19)10-16(17)18(13(2)12-20-3)22-15-8-6-5-7-9-15/h5-9,12,16-18H,4,10-11H2,1-3H3.
What are the key properties of 3-ethoxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one?
3-ethoxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one has a molecular weight of 320.45 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(3-methoxy-2-methyl-1-phenylsulfanylprop-2-enyl)cyclopentan-1-one is sourced from PubChem (CID 139608722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).