ethyl 4-oxo-3-prop-2-enyl-1H-isothiochromene-3-carboxylate

C15H16O3S — CID 102421373

IUPACethyl 4-oxo-3-prop-2-enyl-1H-isothiochromene-3-carboxylate
SMILESC=CCC1(C(=O)OCC)SCc2ccccc2C1=O
InChIInChI=1S/C15H16O3S/c1-3-9-15(14(17)18-4-2)13(16)12-8-6-5-7-11(12)10-19-15/h3,5-8H,1,4,9-10H2,2H3
InChIKeyKCNFTSFTTCQSPE-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.99
Rot. Bonds4

About ethyl 4-oxo-3-prop-2-enyl-1H-isothiochromene-3-carboxylate

ethyl 4-oxo-3-prop-2-enyl-1H-isothiochromene-3-carboxylate (PubChem CID 102421373) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is ethyl 4-oxo-3-prop-2-enyl-1H-isothiochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-prop-2-enyl-1H-isothiochromene-3-carboxylate
PubChem CID102421373
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Nameethyl 4-oxo-3-prop-2-enyl-1H-isothiochromene-3-carboxylate
SMILESC=CCC1(C(=O)OCC)SCc2ccccc2C1=O
InChIInChI=1S/C15H16O3S/c1-3-9-15(14(17)18-4-2)13(16)12-8-6-5-7-11(12)10-19-15/h3,5-8H,1,4,9-10H2,2H3
InChIKeyKCNFTSFTTCQSPE-UHFFFAOYSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate
CID 135016562
ethyl 2-benzyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 12858249
(2S)-2-methyl-2-prop-2-enyl-3,4-dihydronaphthalen-1-one
CID 45096682
ethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate
CID 134953328
ethyl 2-cyano-3-methylidene-1H-indene-2-carboxylate
CID 46850160
ethyl 4-benzyl-3-oxo-2-prop-2-enyl-1,4-benzothiazine-2-carboxylate
CID 15360942
diethyl (4Z)-4-benzylidene-1,3-dihydronaphthalene-2,2-dicarboxylate
CID 14713456
4-[(2S)-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalen-2-yl]butanoic acid
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(2R)-2-hydroxy-2-prop-2-enyl-3,4-dihydronaphthalen-1-one
CID 100988945

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-prop-2-enyl-1H-isothiochromene-3-carboxylate?
The IUPAC name of ethyl 4-oxo-3-prop-2-enyl-1H-isothiochromene-3-carboxylate (CID 102421373) is ethyl 4-oxo-3-prop-2-enyl-1H-isothiochromene-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-prop-2-enyl-1H-isothiochromene-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-prop-2-enyl-1H-isothiochromene-3-carboxylate is C=CCC1(C(=O)OCC)SCc2ccccc2C1=O.
What is the InChIKey of ethyl 4-oxo-3-prop-2-enyl-1H-isothiochromene-3-carboxylate?
The InChIKey is KCNFTSFTTCQSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S/c1-3-9-15(14(17)18-4-2)13(16)12-8-6-5-7-11(12)10-19-15/h3,5-8H,1,4,9-10H2,2H3.
What are the key properties of ethyl 4-oxo-3-prop-2-enyl-1H-isothiochromene-3-carboxylate?
ethyl 4-oxo-3-prop-2-enyl-1H-isothiochromene-3-carboxylate has a molecular weight of 276.36 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-prop-2-enyl-1H-isothiochromene-3-carboxylate is sourced from PubChem (CID 102421373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).