4-hydroxy-6-methyl-3-[(E)-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoyl]pyran-2-one

C14H12O4S2 — CID 135621895

IUPAC4-hydroxy-6-methyl-3-[(E)-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoyl]pyran-2-one
SMILESCSc1ccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)s1
InChIInChI=1S/C14H12O4S2/c1-8-7-11(16)13(14(17)18-8)10(15)5-3-9-4-6-12(19-2)20-9/h3-7,16H,1-2H3/b5-3+
InChIKeyMOLIUBXPVJUSOC-HWKANZROSA-N
MW308.38 g/mol
LogP3.33
Rot. Bonds4

About 4-hydroxy-6-methyl-3-[(E)-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoyl]pyran-2-one

4-hydroxy-6-methyl-3-[(E)-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoyl]pyran-2-one (PubChem CID 135621895) has the molecular formula C14H12O4S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(E)-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(E)-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoyl]pyran-2-one
PubChem CID135621895
Molecular FormulaC14H12O4S2
Molecular Weight308.38 g/mol
Exact Mass308.02
IUPAC Name4-hydroxy-6-methyl-3-[(E)-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoyl]pyran-2-one
SMILESCSc1ccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)s1
InChIInChI=1S/C14H12O4S2/c1-8-7-11(16)13(14(17)18-8)10(15)5-3-9-4-6-12(19-2)20-9/h3-7,16H,1-2H3/b5-3+
InChIKeyMOLIUBXPVJUSOC-HWKANZROSA-N
XLogP3.33
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-6-methyl-3-[3-(2-thienyl)acryloyl]-2H-pyran-2-one
CID 135409945
4-hydroxy-6-methyl-3-[3-(3-thienyl)acryloyl]-2H-pyran-2-one
CID 135478402
3-[(E)-3-(5-bromo-2-thienyl)prop-2-enoyl]-4-hydroxy-6-methyl-pyran-2-one
CID 135621881
3-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135621907
2,2-Dimethyl-5-[(5-methylsulfanylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione
CID 2740391
4-Hydroxy-6-methyl-3-(thiophene-2-carbonyl)pyran-2-one
CID 135408890
methyl 4-(methylthio)-2-oxo-6-(thiophen-2-yl)-2H-pyran-3-carboxylate
CID 11277525
3-(2-thienylacryloyl)-6-methyl-2H-pyran-2,4(3H)-dione
CID 45835540
6-methyl-3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]pyran-2,4-dione
CID 16234767
Methyl 2-acetyl-5-(2-thienyl)-2,4-pentadienoate
CID 2254909
methyl (2Z,4E)-2-acetyl-4-methyl-5-(2-thienyl)penta-2,4-dienoate
CID 5403793
6-methyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]pyran-2,4-dione
CID 16265807

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(E)-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoyl]pyran-2-one (CID 135621895) is 4-hydroxy-6-methyl-3-[(E)-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(E)-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(E)-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoyl]pyran-2-one is CSc1ccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)s1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(E)-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoyl]pyran-2-one?
The InChIKey is MOLIUBXPVJUSOC-HWKANZROSA-N. The full InChI is InChI=1S/C14H12O4S2/c1-8-7-11(16)13(14(17)18-8)10(15)5-3-9-4-6-12(19-2)20-9/h3-7,16H,1-2H3/b5-3+.
What are the key properties of 4-hydroxy-6-methyl-3-[(E)-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(E)-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoyl]pyran-2-one has a molecular weight of 308.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[(E)-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoyl]pyran-2-one is sourced from PubChem (CID 135621895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).