ethyl 3-ethoxy-2-(2-methylsulfanylbenzoyl)prop-2-enoate

C15H18O4S — CID 70458532

IUPACethyl 3-ethoxy-2-(2-methylsulfanylbenzoyl)prop-2-enoate
SMILESCCOC=C(C(=O)OCC)C(=O)c1ccccc1SC
InChIInChI=1S/C15H18O4S/c1-4-18-10-12(15(17)19-5-2)14(16)11-8-6-7-9-13(11)20-3/h6-10H,4-5H2,1-3H3
InChIKeyJSQSCDNZFZYFKV-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.07
Rot. Bonds7

About ethyl 3-ethoxy-2-(2-methylsulfanylbenzoyl)prop-2-enoate

ethyl 3-ethoxy-2-(2-methylsulfanylbenzoyl)prop-2-enoate (PubChem CID 70458532) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is ethyl 3-ethoxy-2-(2-methylsulfanylbenzoyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-ethoxy-2-(2-methylsulfanylbenzoyl)prop-2-enoate
PubChem CID70458532
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Nameethyl 3-ethoxy-2-(2-methylsulfanylbenzoyl)prop-2-enoate
SMILESCCOC=C(C(=O)OCC)C(=O)c1ccccc1SC
InChIInChI=1S/C15H18O4S/c1-4-18-10-12(15(17)19-5-2)14(16)11-8-6-7-9-13(11)20-3/h6-10H,4-5H2,1-3H3
InChIKeyJSQSCDNZFZYFKV-UHFFFAOYSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate
CID 3034576
ethyl (Z)-2-(2,4-dichlorobenzoyl)-3-ethoxyprop-2-enoate
CID 11723335
ethyl (E)-2-(2,4-dichlorobenzoyl)-3-ethoxyprop-2-enoate
CID 124506565
ethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3-methylbenzoyl)prop-2-enoate
CID 14052573
methyl 2-(2-methylsulfanylphenyl)-2-oxoacetate
CID 14145191
ethyl (Z)-3-ethoxy-2-(3-methoxybenzoyl)prop-2-enoate
CID 140765268
dibenzyl 2-(ethoxymethylidene)propanedioate
CID 70388369
ethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3,6-dimethylbenzoyl)prop-2-enoate
CID 15075820
(Z)-2-benzoyl-3-ethoxyprop-2-enoic acid
CID 18689851
2-benzoyl-3-ethoxyprop-2-enoic acid
CID 54394152
diethyl 2-(2-methylsulfanylbenzenecarboximidoyl)propanedioate
CID 90954669
ethyl (Z)-3-ethoxy-2-(4,5,6-trichloropyridine-3-carbonyl)prop-2-enoate
CID 18973152

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-2-(2-methylsulfanylbenzoyl)prop-2-enoate?
The IUPAC name of ethyl 3-ethoxy-2-(2-methylsulfanylbenzoyl)prop-2-enoate (CID 70458532) is ethyl 3-ethoxy-2-(2-methylsulfanylbenzoyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-ethoxy-2-(2-methylsulfanylbenzoyl)prop-2-enoate?
The canonical SMILES for ethyl 3-ethoxy-2-(2-methylsulfanylbenzoyl)prop-2-enoate is CCOC=C(C(=O)OCC)C(=O)c1ccccc1SC.
What is the InChIKey of ethyl 3-ethoxy-2-(2-methylsulfanylbenzoyl)prop-2-enoate?
The InChIKey is JSQSCDNZFZYFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4S/c1-4-18-10-12(15(17)19-5-2)14(16)11-8-6-7-9-13(11)20-3/h6-10H,4-5H2,1-3H3.
What are the key properties of ethyl 3-ethoxy-2-(2-methylsulfanylbenzoyl)prop-2-enoate?
ethyl 3-ethoxy-2-(2-methylsulfanylbenzoyl)prop-2-enoate has a molecular weight of 294.37 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-2-(2-methylsulfanylbenzoyl)prop-2-enoate is sourced from PubChem (CID 70458532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).