4-benzyl-3-hydroxy-2-methyl-2H-thiophen-5-one

C12H12O2S — CID 135964438

IUPAC4-benzyl-3-hydroxy-2-methyl-2H-thiophen-5-one
SMILESCC1SC(=O)C(Cc2ccccc2)=C1O
InChIInChI=1S/C12H12O2S/c1-8-11(13)10(12(14)15-8)7-9-5-3-2-4-6-9/h2-6,8,13H,7H2,1H3
InChIKeyXIUVOQSHUTVSPD-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.70
Rot. Bonds2

About 4-benzyl-3-hydroxy-2-methyl-2H-thiophen-5-one

4-benzyl-3-hydroxy-2-methyl-2H-thiophen-5-one (PubChem CID 135964438) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 4-benzyl-3-hydroxy-2-methyl-2H-thiophen-5-one.

Molecular Properties

Compound Name4-benzyl-3-hydroxy-2-methyl-2H-thiophen-5-one
PubChem CID135964438
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name4-benzyl-3-hydroxy-2-methyl-2H-thiophen-5-one
SMILESCC1SC(=O)C(Cc2ccccc2)=C1O
InChIInChI=1S/C12H12O2S/c1-8-11(13)10(12(14)15-8)7-9-5-3-2-4-6-9/h2-6,8,13H,7H2,1H3
InChIKeyXIUVOQSHUTVSPD-UHFFFAOYSA-N
XLogP2.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-hydroxy-2-methyl-2H-thiophen-5-one?
The IUPAC name of 4-benzyl-3-hydroxy-2-methyl-2H-thiophen-5-one (CID 135964438) is 4-benzyl-3-hydroxy-2-methyl-2H-thiophen-5-one.
What is the SMILES notation for 4-benzyl-3-hydroxy-2-methyl-2H-thiophen-5-one?
The canonical SMILES for 4-benzyl-3-hydroxy-2-methyl-2H-thiophen-5-one is CC1SC(=O)C(Cc2ccccc2)=C1O.
What is the InChIKey of 4-benzyl-3-hydroxy-2-methyl-2H-thiophen-5-one?
The InChIKey is XIUVOQSHUTVSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-8-11(13)10(12(14)15-8)7-9-5-3-2-4-6-9/h2-6,8,13H,7H2,1H3.
What are the key properties of 4-benzyl-3-hydroxy-2-methyl-2H-thiophen-5-one?
4-benzyl-3-hydroxy-2-methyl-2H-thiophen-5-one has a molecular weight of 220.29 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-hydroxy-2-methyl-2H-thiophen-5-one is sourced from PubChem (CID 135964438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).