methyl 3-(4-methyl-5-oxo-2-phenylsulfanylfuran-2-yl)propanoate

C15H16O4S — CID 138970642

IUPACmethyl 3-(4-methyl-5-oxo-2-phenylsulfanylfuran-2-yl)propanoate
SMILESCOC(=O)CCC1(Sc2ccccc2)C=C(C)C(=O)O1
InChIInChI=1S/C15H16O4S/c1-11-10-15(19-14(11)17,9-8-13(16)18-2)20-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
InChIKeyLLJOZNKLEZUART-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.93
Rot. Bonds5

About methyl 3-(4-methyl-5-oxo-2-phenylsulfanylfuran-2-yl)propanoate

methyl 3-(4-methyl-5-oxo-2-phenylsulfanylfuran-2-yl)propanoate (PubChem CID 138970642) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is methyl 3-(4-methyl-5-oxo-2-phenylsulfanylfuran-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-methyl-5-oxo-2-phenylsulfanylfuran-2-yl)propanoate
PubChem CID138970642
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Namemethyl 3-(4-methyl-5-oxo-2-phenylsulfanylfuran-2-yl)propanoate
SMILESCOC(=O)CCC1(Sc2ccccc2)C=C(C)C(=O)O1
InChIInChI=1S/C15H16O4S/c1-11-10-15(19-14(11)17,9-8-13(16)18-2)20-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
InChIKeyLLJOZNKLEZUART-UHFFFAOYSA-N
XLogP2.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-tert-Butyl-3-(phenylthio)-2(5H)-furanone
CID 369519
5-Methyl-3-(phenylthio)-2(5H)-furanone
CID 369518
1-tert-Butyl 5-methyl 4-((phenylthio)methylene)-2-pentenedioate
CID 5386766
6-Fluoro-2-methyl-5-phenylsulfanyl-4H-pyran-3-carboxylic acid ethyl ester
CID 12586994
5,5-Dimethyl-4-(phenylsulfanyl)furan-2(5H)-one
CID 336047
(3E,5E)-3-ethoxycarbonyl-5-methyl-6-phenylsulfanylhexa-3,5-dienoic acid
CID 10924793
Dimethyl 2-(phenylthio)fumarate
CID 13075156
4-methyl-2-phenylsulfanyl-2H-furan-5-one
CID 138970362
Methyl 3-methyl-2-(phenylsulfanyl)but-2-enoate
CID 12957049
3-Furancarboxylic acid, 4,5-dihydro-2-methyl-5-(phenylthio)-, ethyl ester
CID 11832287
Dimethyl 2-{phenylthio}maleate
CID 13075155
Ethyl 2-methyl-4-phenylsulfanylpenta-2,3-dienoate
CID 15446641

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methyl-5-oxo-2-phenylsulfanylfuran-2-yl)propanoate?
The IUPAC name of methyl 3-(4-methyl-5-oxo-2-phenylsulfanylfuran-2-yl)propanoate (CID 138970642) is methyl 3-(4-methyl-5-oxo-2-phenylsulfanylfuran-2-yl)propanoate.
What is the SMILES notation for methyl 3-(4-methyl-5-oxo-2-phenylsulfanylfuran-2-yl)propanoate?
The canonical SMILES for methyl 3-(4-methyl-5-oxo-2-phenylsulfanylfuran-2-yl)propanoate is COC(=O)CCC1(Sc2ccccc2)C=C(C)C(=O)O1.
What is the InChIKey of methyl 3-(4-methyl-5-oxo-2-phenylsulfanylfuran-2-yl)propanoate?
The InChIKey is LLJOZNKLEZUART-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4S/c1-11-10-15(19-14(11)17,9-8-13(16)18-2)20-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3.
What are the key properties of methyl 3-(4-methyl-5-oxo-2-phenylsulfanylfuran-2-yl)propanoate?
methyl 3-(4-methyl-5-oxo-2-phenylsulfanylfuran-2-yl)propanoate has a molecular weight of 292.36 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methyl-5-oxo-2-phenylsulfanylfuran-2-yl)propanoate is sourced from PubChem (CID 138970642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).