4-hydroxy-3,5-dimethyl-5-[(4-methylphenyl)methyl]thiophen-2-one

C14H16O2S — CID 135424785

IUPAC4-hydroxy-3,5-dimethyl-5-[(4-methylphenyl)methyl]thiophen-2-one
SMILESCC1=C(O)C(C)(Cc2ccc(C)cc2)SC1=O
InChIInChI=1S/C14H16O2S/c1-9-4-6-11(7-5-9)8-14(3)12(15)10(2)13(16)17-14/h4-7,15H,8H2,1-3H3
InChIKeyRGYUMIUCPQIDNE-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.40
Rot. Bonds2

About 4-hydroxy-3,5-dimethyl-5-[(4-methylphenyl)methyl]thiophen-2-one

4-hydroxy-3,5-dimethyl-5-[(4-methylphenyl)methyl]thiophen-2-one (PubChem CID 135424785) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 4-hydroxy-3,5-dimethyl-5-[(4-methylphenyl)methyl]thiophen-2-one.

Molecular Properties

Compound Name4-hydroxy-3,5-dimethyl-5-[(4-methylphenyl)methyl]thiophen-2-one
PubChem CID135424785
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name4-hydroxy-3,5-dimethyl-5-[(4-methylphenyl)methyl]thiophen-2-one
SMILESCC1=C(O)C(C)(Cc2ccc(C)cc2)SC1=O
InChIInChI=1S/C14H16O2S/c1-9-4-6-11(7-5-9)8-14(3)12(15)10(2)13(16)17-14/h4-7,15H,8H2,1-3H3
InChIKeyRGYUMIUCPQIDNE-UHFFFAOYSA-N
XLogP3.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.40
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, 4-hydroxy-3,5-dimethyl-5-(phenylmethyl)-
CID 135406880
(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[2-(4-methylphenyl)ethyl]thiophen-2-one
CID 136624740
(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiophen-2-one
CID 136624758
4-Hydroxy-3,5-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]thiophen-2-one
CID 135411031
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 4-hydroxy-3,5-dimethyl-5-[(4-methylphenyl)methyl]thiophen-2-one?
The IUPAC name of 4-hydroxy-3,5-dimethyl-5-[(4-methylphenyl)methyl]thiophen-2-one (CID 135424785) is 4-hydroxy-3,5-dimethyl-5-[(4-methylphenyl)methyl]thiophen-2-one.
What is the SMILES notation for 4-hydroxy-3,5-dimethyl-5-[(4-methylphenyl)methyl]thiophen-2-one?
The canonical SMILES for 4-hydroxy-3,5-dimethyl-5-[(4-methylphenyl)methyl]thiophen-2-one is CC1=C(O)C(C)(Cc2ccc(C)cc2)SC1=O.
What is the InChIKey of 4-hydroxy-3,5-dimethyl-5-[(4-methylphenyl)methyl]thiophen-2-one?
The InChIKey is RGYUMIUCPQIDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-9-4-6-11(7-5-9)8-14(3)12(15)10(2)13(16)17-14/h4-7,15H,8H2,1-3H3.
What are the key properties of 4-hydroxy-3,5-dimethyl-5-[(4-methylphenyl)methyl]thiophen-2-one?
4-hydroxy-3,5-dimethyl-5-[(4-methylphenyl)methyl]thiophen-2-one has a molecular weight of 248.35 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5-dimethyl-5-[(4-methylphenyl)methyl]thiophen-2-one is sourced from PubChem (CID 135424785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).