4-hydroxy-5-[(2-methoxyphenyl)methyl]-3,5-dimethylthiophen-2-one

C14H16O3S — CID 135475854

IUPAC4-hydroxy-5-[(2-methoxyphenyl)methyl]-3,5-dimethylthiophen-2-one
SMILESCOc1ccccc1CC1(C)SC(=O)C(C)=C1O
InChIInChI=1S/C14H16O3S/c1-9-12(15)14(2,18-13(9)16)8-10-6-4-5-7-11(10)17-3/h4-7,15H,8H2,1-3H3
InChIKeyVHEQEJKONWUGKH-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.10
Rot. Bonds3

About 4-hydroxy-5-[(2-methoxyphenyl)methyl]-3,5-dimethylthiophen-2-one

4-hydroxy-5-[(2-methoxyphenyl)methyl]-3,5-dimethylthiophen-2-one (PubChem CID 135475854) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-hydroxy-5-[(2-methoxyphenyl)methyl]-3,5-dimethylthiophen-2-one.

Molecular Properties

Compound Name4-hydroxy-5-[(2-methoxyphenyl)methyl]-3,5-dimethylthiophen-2-one
PubChem CID135475854
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name4-hydroxy-5-[(2-methoxyphenyl)methyl]-3,5-dimethylthiophen-2-one
SMILESCOc1ccccc1CC1(C)SC(=O)C(C)=C1O
InChIInChI=1S/C14H16O3S/c1-9-12(15)14(2,18-13(9)16)8-10-6-4-5-7-11(10)17-3/h4-7,15H,8H2,1-3H3
InChIKeyVHEQEJKONWUGKH-UHFFFAOYSA-N
XLogP3.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-5-[(2-methoxyphenyl)methyl]-3,5-dimethylthiophen-2-one?
The IUPAC name of 4-hydroxy-5-[(2-methoxyphenyl)methyl]-3,5-dimethylthiophen-2-one (CID 135475854) is 4-hydroxy-5-[(2-methoxyphenyl)methyl]-3,5-dimethylthiophen-2-one.
What is the SMILES notation for 4-hydroxy-5-[(2-methoxyphenyl)methyl]-3,5-dimethylthiophen-2-one?
The canonical SMILES for 4-hydroxy-5-[(2-methoxyphenyl)methyl]-3,5-dimethylthiophen-2-one is COc1ccccc1CC1(C)SC(=O)C(C)=C1O.
What is the InChIKey of 4-hydroxy-5-[(2-methoxyphenyl)methyl]-3,5-dimethylthiophen-2-one?
The InChIKey is VHEQEJKONWUGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-9-12(15)14(2,18-13(9)16)8-10-6-4-5-7-11(10)17-3/h4-7,15H,8H2,1-3H3.
What are the key properties of 4-hydroxy-5-[(2-methoxyphenyl)methyl]-3,5-dimethylthiophen-2-one?
4-hydroxy-5-[(2-methoxyphenyl)methyl]-3,5-dimethylthiophen-2-one has a molecular weight of 264.35 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(2-methoxyphenyl)methyl]-3,5-dimethylthiophen-2-one is sourced from PubChem (CID 135475854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).