2-methyl-4-phenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]furan-5,7-dione

C14H12O3S — CID 138115519

IUPAC2-methyl-4-phenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]furan-5,7-dione
SMILESCC1=CC(c2ccccc2)C2C(=O)OC(=O)C2S1
InChIInChI=1S/C14H12O3S/c1-8-7-10(9-5-3-2-4-6-9)11-12(18-8)14(16)17-13(11)15/h2-7,10-12H,1H3
InChIKeyIMFSULBQAUTDAC-UHFFFAOYSA-N
MW260.31 g/mol
LogP2.49
Rot. Bonds1

About 2-methyl-4-phenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]furan-5,7-dione

2-methyl-4-phenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]furan-5,7-dione (PubChem CID 138115519) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-methyl-4-phenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]furan-5,7-dione.

Molecular Properties

Compound Name2-methyl-4-phenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]furan-5,7-dione
PubChem CID138115519
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Name2-methyl-4-phenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]furan-5,7-dione
SMILESCC1=CC(c2ccccc2)C2C(=O)OC(=O)C2S1
InChIInChI=1S/C14H12O3S/c1-8-7-10(9-5-3-2-4-6-9)11-12(18-8)14(16)17-13(11)15/h2-7,10-12H,1H3
InChIKeyIMFSULBQAUTDAC-UHFFFAOYSA-N
XLogP2.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Cyclohexene-1,2-dicarboxylic anhydride, 3-phenyl-
CID 98115
2-[(Acetylthio)methyl]-3-phenylpropionic Acid
CID 9991796
2-beta-Carbomethoxy-3-alpha-phenyl-8-thiabicyclo[3.2.1]-octane
CID 44422761
2-beta-Carbomethoxy-3-alpha-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octane
CID 44422762
2-beta-Carbomethoxy-3-alpha-(4-iodophenyl)-8-thiabicyclo[3.2.1]octane
CID 44422768
methyl (2R,3R)-3-(3,4-difluorophenyl)-8-thiabicyclo[3.2.1]octane-2-carboxylate
CID 44422773
2-beta-Carbomethoxy-3-beta-phenyl-8-thiabicyclo[3.2.1]octane
CID 44422777
2-beta-Carbomethoxy-3-beta-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octane
CID 44422778
2-beta-Carbomethoxy-3-beta-(4-iodophenyl)-8-thiabicyclo[3.2.1]octane
CID 44422782
methyl (2R,3S)-3-(3,4-difluorophenyl)-8-thiabicyclo[3.2.1]octane-2-carboxylate
CID 44422785
2-beta-Carbomethoxy-3-alpha-phenyl-8-oxo-8-thiabicyclo[3.2.1]octane
CID 44422790
2-Benzylsuccinic anhydride, DL-
CID 3830286

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]furan-5,7-dione?
The IUPAC name of 2-methyl-4-phenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]furan-5,7-dione (CID 138115519) is 2-methyl-4-phenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]furan-5,7-dione.
What is the SMILES notation for 2-methyl-4-phenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]furan-5,7-dione?
The canonical SMILES for 2-methyl-4-phenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]furan-5,7-dione is CC1=CC(c2ccccc2)C2C(=O)OC(=O)C2S1.
What is the InChIKey of 2-methyl-4-phenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]furan-5,7-dione?
The InChIKey is IMFSULBQAUTDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c1-8-7-10(9-5-3-2-4-6-9)11-12(18-8)14(16)17-13(11)15/h2-7,10-12H,1H3.
What are the key properties of 2-methyl-4-phenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]furan-5,7-dione?
2-methyl-4-phenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]furan-5,7-dione has a molecular weight of 260.31 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]furan-5,7-dione is sourced from PubChem (CID 138115519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).