ethyl (2E)-3-(4-methoxyphenyl)-2-(4-methyl-1,3-dithiol-2-ylidene)-3-oxopropanoate

C16H16O4S2 — CID 23727172

IUPACethyl (2E)-3-(4-methoxyphenyl)-2-(4-methyl-1,3-dithiol-2-ylidene)-3-oxopropanoate
SMILESCCOC(=O)/C(C(=O)c1ccc(OC)cc1)=C1\SC=C(C)S1
InChIInChI=1S/C16H16O4S2/c1-4-20-15(18)13(16-21-9-10(2)22-16)14(17)11-5-7-12(19-3)8-6-11/h5-9H,4H2,1-3H3/b16-13+
InChIKeyUJSROHGQXHCDPF-DTQAZKPQSA-N
MW336.43 g/mol
LogP3.99
Rot. Bonds5

About ethyl (2E)-3-(4-methoxyphenyl)-2-(4-methyl-1,3-dithiol-2-ylidene)-3-oxopropanoate

ethyl (2E)-3-(4-methoxyphenyl)-2-(4-methyl-1,3-dithiol-2-ylidene)-3-oxopropanoate (PubChem CID 23727172) has the molecular formula C16H16O4S2 and a molecular weight of 336.43 g/mol. Its IUPAC name is ethyl (2E)-3-(4-methoxyphenyl)-2-(4-methyl-1,3-dithiol-2-ylidene)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl (2E)-3-(4-methoxyphenyl)-2-(4-methyl-1,3-dithiol-2-ylidene)-3-oxopropanoate
PubChem CID23727172
Molecular FormulaC16H16O4S2
Molecular Weight336.43 g/mol
Exact Mass336.05
IUPAC Nameethyl (2E)-3-(4-methoxyphenyl)-2-(4-methyl-1,3-dithiol-2-ylidene)-3-oxopropanoate
SMILESCCOC(=O)/C(C(=O)c1ccc(OC)cc1)=C1\SC=C(C)S1
InChIInChI=1S/C16H16O4S2/c1-4-20-15(18)13(16-21-9-10(2)22-16)14(17)11-5-7-12(19-3)8-6-11/h5-9H,4H2,1-3H3/b16-13+
InChIKeyUJSROHGQXHCDPF-DTQAZKPQSA-N
XLogP3.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-3-(4-methoxyphenyl)-2-(4-methyl-1,3-dithiol-2-ylidene)-3-oxopropanoate?
The IUPAC name of ethyl (2E)-3-(4-methoxyphenyl)-2-(4-methyl-1,3-dithiol-2-ylidene)-3-oxopropanoate (CID 23727172) is ethyl (2E)-3-(4-methoxyphenyl)-2-(4-methyl-1,3-dithiol-2-ylidene)-3-oxopropanoate.
What is the SMILES notation for ethyl (2E)-3-(4-methoxyphenyl)-2-(4-methyl-1,3-dithiol-2-ylidene)-3-oxopropanoate?
The canonical SMILES for ethyl (2E)-3-(4-methoxyphenyl)-2-(4-methyl-1,3-dithiol-2-ylidene)-3-oxopropanoate is CCOC(=O)/C(C(=O)c1ccc(OC)cc1)=C1\SC=C(C)S1.
What is the InChIKey of ethyl (2E)-3-(4-methoxyphenyl)-2-(4-methyl-1,3-dithiol-2-ylidene)-3-oxopropanoate?
The InChIKey is UJSROHGQXHCDPF-DTQAZKPQSA-N. The full InChI is InChI=1S/C16H16O4S2/c1-4-20-15(18)13(16-21-9-10(2)22-16)14(17)11-5-7-12(19-3)8-6-11/h5-9H,4H2,1-3H3/b16-13+.
What are the key properties of ethyl (2E)-3-(4-methoxyphenyl)-2-(4-methyl-1,3-dithiol-2-ylidene)-3-oxopropanoate?
ethyl (2E)-3-(4-methoxyphenyl)-2-(4-methyl-1,3-dithiol-2-ylidene)-3-oxopropanoate has a molecular weight of 336.43 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-3-(4-methoxyphenyl)-2-(4-methyl-1,3-dithiol-2-ylidene)-3-oxopropanoate is sourced from PubChem (CID 23727172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).