4-hydroxy-3,5-dimethyl-5-[(2,4,6-trimethylphenyl)methyl]thiophen-2-one

C16H20O2S — CID 135505756

IUPAC4-hydroxy-3,5-dimethyl-5-[(2,4,6-trimethylphenyl)methyl]thiophen-2-one
SMILESCC1=C(O)C(C)(Cc2c(C)cc(C)cc2C)SC1=O
InChIInChI=1S/C16H20O2S/c1-9-6-10(2)13(11(3)7-9)8-16(5)14(17)12(4)15(18)19-16/h6-7,17H,8H2,1-5H3
InChIKeyDECFZFGYRJPNKA-UHFFFAOYSA-N
MW276.40 g/mol
LogP4.02
Rot. Bonds2

About 4-hydroxy-3,5-dimethyl-5-[(2,4,6-trimethylphenyl)methyl]thiophen-2-one

4-hydroxy-3,5-dimethyl-5-[(2,4,6-trimethylphenyl)methyl]thiophen-2-one (PubChem CID 135505756) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is 4-hydroxy-3,5-dimethyl-5-[(2,4,6-trimethylphenyl)methyl]thiophen-2-one.

Molecular Properties

Compound Name4-hydroxy-3,5-dimethyl-5-[(2,4,6-trimethylphenyl)methyl]thiophen-2-one
PubChem CID135505756
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name4-hydroxy-3,5-dimethyl-5-[(2,4,6-trimethylphenyl)methyl]thiophen-2-one
SMILESCC1=C(O)C(C)(Cc2c(C)cc(C)cc2C)SC1=O
InChIInChI=1S/C16H20O2S/c1-9-6-10(2)13(11(3)7-9)8-16(5)14(17)12(4)15(18)19-16/h6-7,17H,8H2,1-5H3
InChIKeyDECFZFGYRJPNKA-UHFFFAOYSA-N
XLogP4.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.02
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-hydroxy-3,5-dimethyl-5-[(2,4,6-trimethylphenyl)methyl]thiophen-2-one?
The IUPAC name of 4-hydroxy-3,5-dimethyl-5-[(2,4,6-trimethylphenyl)methyl]thiophen-2-one (CID 135505756) is 4-hydroxy-3,5-dimethyl-5-[(2,4,6-trimethylphenyl)methyl]thiophen-2-one.
What is the SMILES notation for 4-hydroxy-3,5-dimethyl-5-[(2,4,6-trimethylphenyl)methyl]thiophen-2-one?
The canonical SMILES for 4-hydroxy-3,5-dimethyl-5-[(2,4,6-trimethylphenyl)methyl]thiophen-2-one is CC1=C(O)C(C)(Cc2c(C)cc(C)cc2C)SC1=O.
What is the InChIKey of 4-hydroxy-3,5-dimethyl-5-[(2,4,6-trimethylphenyl)methyl]thiophen-2-one?
The InChIKey is DECFZFGYRJPNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S/c1-9-6-10(2)13(11(3)7-9)8-16(5)14(17)12(4)15(18)19-16/h6-7,17H,8H2,1-5H3.
What are the key properties of 4-hydroxy-3,5-dimethyl-5-[(2,4,6-trimethylphenyl)methyl]thiophen-2-one?
4-hydroxy-3,5-dimethyl-5-[(2,4,6-trimethylphenyl)methyl]thiophen-2-one has a molecular weight of 276.40 g/mol, XLogP of 4.02, 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-[(2,4,6-trimethylphenyl)methyl]thiophen-2-one is sourced from PubChem (CID 135505756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).