5-benzyl-4-hydroxy-3,5-dimethylthiophen-2-one

C13H14O2S — CID 135406880

IUPAC5-benzyl-4-hydroxy-3,5-dimethylthiophen-2-one
SMILESCC1=C(O)C(C)(Cc2ccccc2)SC1=O
InChIInChI=1S/C13H14O2S/c1-9-11(14)13(2,16-12(9)15)8-10-6-4-3-5-7-10/h3-7,14H,8H2,1-2H3
InChIKeyMIPHSADSYSTBRF-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.09
Rot. Bonds2

About 5-benzyl-4-hydroxy-3,5-dimethylthiophen-2-one

5-benzyl-4-hydroxy-3,5-dimethylthiophen-2-one (PubChem CID 135406880) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is 5-benzyl-4-hydroxy-3,5-dimethylthiophen-2-one.

Molecular Properties

Compound Name5-benzyl-4-hydroxy-3,5-dimethylthiophen-2-one
PubChem CID135406880
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Name5-benzyl-4-hydroxy-3,5-dimethylthiophen-2-one
SMILESCC1=C(O)C(C)(Cc2ccccc2)SC1=O
InChIInChI=1S/C13H14O2S/c1-9-11(14)13(2,16-12(9)15)8-10-6-4-3-5-7-10/h3-7,14H,8H2,1-2H3
InChIKeyMIPHSADSYSTBRF-UHFFFAOYSA-N
XLogP3.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2(5H)-Thiophenone, 3-acetyl-5-benzylidene-4-hydroxy-
CID 135570603
(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiophen-2-one
CID 136624740
4-Hydroxy-3,5-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]thiophen-2-one
CID 135411031
mtFabH inhibitor, 10
CID 135424785
mtFabH inhibitor, 11
CID 135466458
mtFabH inhibitor, 21
CID 136054536
mtFabH inhibitor, 20
CID 136054537
mtFabH inhibitor, 18
CID 136054538
mtFabH inhibitor, 16
CID 136054539
mtFabH inhibitor, 19
CID 136054553
mtFabH inhibitor, 15
CID 136054554
mtFabH inhibitor, 17
CID 136054555

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-hydroxy-3,5-dimethylthiophen-2-one?
The IUPAC name of 5-benzyl-4-hydroxy-3,5-dimethylthiophen-2-one (CID 135406880) is 5-benzyl-4-hydroxy-3,5-dimethylthiophen-2-one.
What is the SMILES notation for 5-benzyl-4-hydroxy-3,5-dimethylthiophen-2-one?
The canonical SMILES for 5-benzyl-4-hydroxy-3,5-dimethylthiophen-2-one is CC1=C(O)C(C)(Cc2ccccc2)SC1=O.
What is the InChIKey of 5-benzyl-4-hydroxy-3,5-dimethylthiophen-2-one?
The InChIKey is MIPHSADSYSTBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-9-11(14)13(2,16-12(9)15)8-10-6-4-3-5-7-10/h3-7,14H,8H2,1-2H3.
What are the key properties of 5-benzyl-4-hydroxy-3,5-dimethylthiophen-2-one?
5-benzyl-4-hydroxy-3,5-dimethylthiophen-2-one has a molecular weight of 234.32 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-hydroxy-3,5-dimethylthiophen-2-one is sourced from PubChem (CID 135406880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).