ethyl 2-(1,3-dithian-2-yl)-3-oxo-3-phenylpropanoate

C15H18O3S2 — CID 102093399

IUPACethyl 2-(1,3-dithian-2-yl)-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)C1SCCCS1
InChIInChI=1S/C15H18O3S2/c1-2-18-14(17)12(15-19-9-6-10-20-15)13(16)11-7-4-3-5-8-11/h3-5,7-8,12,15H,2,6,9-10H2,1H3
InChIKeyNWYNAKPRRQQFPP-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.24
Rot. Bonds5

About ethyl 2-(1,3-dithian-2-yl)-3-oxo-3-phenylpropanoate

ethyl 2-(1,3-dithian-2-yl)-3-oxo-3-phenylpropanoate (PubChem CID 102093399) has the molecular formula C15H18O3S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is ethyl 2-(1,3-dithian-2-yl)-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-dithian-2-yl)-3-oxo-3-phenylpropanoate
PubChem CID102093399
Molecular FormulaC15H18O3S2
Molecular Weight310.44 g/mol
Exact Mass310.07
IUPAC Nameethyl 2-(1,3-dithian-2-yl)-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)C1SCCCS1
InChIInChI=1S/C15H18O3S2/c1-2-18-14(17)12(15-19-9-6-10-20-15)13(16)11-7-4-3-5-8-11/h3-5,7-8,12,15H,2,6,9-10H2,1H3
InChIKeyNWYNAKPRRQQFPP-UHFFFAOYSA-N
XLogP3.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.24
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 (2R)-2-(1,3-dithiepan-2-yl)-3-oxo-3-phenylpropanoate
CID 40538521
ethyl 2-(2-adamantyl)-3-oxo-3-phenylpropanoate
CID 23649476
ethyl 2-(2,3,3,4,4,5,5-heptadeuteriooxolan-2-yl)-3-oxo-3-phenylpropanoate
CID 102477861
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
diethyl 2-(2-benzoyl-3-oxocycloheptyl)propanedioate
CID 16663322
diethyl 2-[4-(1,3-dithian-2-yl)benzoyl]butanedioate
CID 139674445
ethyl 2-[(2R,3R)-3-benzoylthian-2-yl]acetate
CID 122224105
ethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate
CID 23650263
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
ethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate
CID 10707156
ethyl 3-chloro-2,4-dioxo-4-phenylbutanoate
CID 12506773
ethyl 2-benzoyl-4-oxopentanoate
CID 14689358

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dithian-2-yl)-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl 2-(1,3-dithian-2-yl)-3-oxo-3-phenylpropanoate (CID 102093399) is ethyl 2-(1,3-dithian-2-yl)-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-(1,3-dithian-2-yl)-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl 2-(1,3-dithian-2-yl)-3-oxo-3-phenylpropanoate is CCOC(=O)C(C(=O)c1ccccc1)C1SCCCS1.
What is the InChIKey of ethyl 2-(1,3-dithian-2-yl)-3-oxo-3-phenylpropanoate?
The InChIKey is NWYNAKPRRQQFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S2/c1-2-18-14(17)12(15-19-9-6-10-20-15)13(16)11-7-4-3-5-8-11/h3-5,7-8,12,15H,2,6,9-10H2,1H3.
What are the key properties of ethyl 2-(1,3-dithian-2-yl)-3-oxo-3-phenylpropanoate?
ethyl 2-(1,3-dithian-2-yl)-3-oxo-3-phenylpropanoate has a molecular weight of 310.44 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dithian-2-yl)-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 102093399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).