4-methyl-2-thiophen-2-yl-2H-furan-5-one

C9H8O2S — CID 70690958

IUPAC4-methyl-2-thiophen-2-yl-2H-furan-5-one
SMILESCC1=CC(c2cccs2)OC1=O
InChIInChI=1S/C9H8O2S/c1-6-5-7(11-9(6)10)8-3-2-4-12-8/h2-5,7H,1H3
InChIKeyLOOUBTVRWGRBJI-UHFFFAOYSA-N
MW180.23 g/mol
LogP2.29
Rot. Bonds1

About 4-methyl-2-thiophen-2-yl-2H-furan-5-one

4-methyl-2-thiophen-2-yl-2H-furan-5-one (PubChem CID 70690958) has the molecular formula C9H8O2S and a molecular weight of 180.23 g/mol. Its IUPAC name is 4-methyl-2-thiophen-2-yl-2H-furan-5-one.

Molecular Properties

Compound Name4-methyl-2-thiophen-2-yl-2H-furan-5-one
PubChem CID70690958
Molecular FormulaC9H8O2S
Molecular Weight180.23 g/mol
Exact Mass180.02
IUPAC Name4-methyl-2-thiophen-2-yl-2H-furan-5-one
SMILESCC1=CC(c2cccs2)OC1=O
InChIInChI=1S/C9H8O2S/c1-6-5-7(11-9(6)10)8-3-2-4-12-8/h2-5,7H,1H3
InChIKeyLOOUBTVRWGRBJI-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-thiophen-2-yl-2H-furan-5-one?
The IUPAC name of 4-methyl-2-thiophen-2-yl-2H-furan-5-one (CID 70690958) is 4-methyl-2-thiophen-2-yl-2H-furan-5-one.
What is the SMILES notation for 4-methyl-2-thiophen-2-yl-2H-furan-5-one?
The canonical SMILES for 4-methyl-2-thiophen-2-yl-2H-furan-5-one is CC1=CC(c2cccs2)OC1=O.
What is the InChIKey of 4-methyl-2-thiophen-2-yl-2H-furan-5-one?
The InChIKey is LOOUBTVRWGRBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S/c1-6-5-7(11-9(6)10)8-3-2-4-12-8/h2-5,7H,1H3.
What are the key properties of 4-methyl-2-thiophen-2-yl-2H-furan-5-one?
4-methyl-2-thiophen-2-yl-2H-furan-5-one has a molecular weight of 180.23 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-thiophen-2-yl-2H-furan-5-one is sourced from PubChem (CID 70690958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).