ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-3-oxopentanoate

C15H20O4S — CID 139907167

IUPACethyl 2-[(4-methoxyphenyl)methylsulfanyl]-3-oxopentanoate
SMILESCCOC(=O)C(SCc1ccc(OC)cc1)C(=O)CC
InChIInChI=1S/C15H20O4S/c1-4-13(16)14(15(17)19-5-2)20-10-11-6-8-12(18-3)9-7-11/h6-9,14H,4-5,10H2,1-3H3
InChIKeyVXXJLJONSGVSCD-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.84
Rot. Bonds8

About ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-3-oxopentanoate

ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-3-oxopentanoate (PubChem CID 139907167) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-[(4-methoxyphenyl)methylsulfanyl]-3-oxopentanoate
PubChem CID139907167
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Nameethyl 2-[(4-methoxyphenyl)methylsulfanyl]-3-oxopentanoate
SMILESCCOC(=O)C(SCc1ccc(OC)cc1)C(=O)CC
InChIInChI=1S/C15H20O4S/c1-4-13(16)14(15(17)19-5-2)20-10-11-6-8-12(18-3)9-7-11/h6-9,14H,4-5,10H2,1-3H3
InChIKeyVXXJLJONSGVSCD-UHFFFAOYSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]acetate
CID 162356013
ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate
CID 10859039
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl 2-fluoro-3-(4-methoxyphenyl)propanoate
CID 141121137
ethyl 2-bromo-3-(4-methoxyphenyl)propanoate
CID 4737532
ethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate
CID 71001645
butoxycarbonyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 22800075
ethyl (2S)-2-methoxy-3-(4-methoxyphenyl)propanoate
CID 45101649
ethyl (2R)-2-hydroxy-4-(4-methoxyphenyl)butanoate
CID 102317664
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563
ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate
CID 20542836
4-[(4-methoxyphenyl)methyl]hexan-3-one
CID 112507898

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-3-oxopentanoate?
The IUPAC name of ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-3-oxopentanoate (CID 139907167) is ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-3-oxopentanoate.
What is the SMILES notation for ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-3-oxopentanoate?
The canonical SMILES for ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-3-oxopentanoate is CCOC(=O)C(SCc1ccc(OC)cc1)C(=O)CC.
What is the InChIKey of ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-3-oxopentanoate?
The InChIKey is VXXJLJONSGVSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-4-13(16)14(15(17)19-5-2)20-10-11-6-8-12(18-3)9-7-11/h6-9,14H,4-5,10H2,1-3H3.
What are the key properties of ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-3-oxopentanoate?
ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-3-oxopentanoate has a molecular weight of 296.39 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-3-oxopentanoate is sourced from PubChem (CID 139907167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).