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

C17H22O2S — CID 135466458

IUPAC5-[(4-tert-butylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one
SMILESCC1=C(O)C(C)(Cc2ccc(C(C)(C)C)cc2)SC1=O
InChIInChI=1S/C17H22O2S/c1-11-14(18)17(5,20-15(11)19)10-12-6-8-13(9-7-12)16(2,3)4/h6-9,18H,10H2,1-5H3
InChIKeyDUIZIHUDYQARQY-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.39
Rot. Bonds2

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

5-[(4-tert-butylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one (PubChem CID 135466458) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one
PubChem CID135466458
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name5-[(4-tert-butylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one
SMILESCC1=C(O)C(C)(Cc2ccc(C(C)(C)C)cc2)SC1=O
InChIInChI=1S/C17H22O2S/c1-11-14(18)17(5,20-15(11)19)10-12-6-8-13(9-7-12)16(2,3)4/h6-9,18H,10H2,1-5H3
InChIKeyDUIZIHUDYQARQY-UHFFFAOYSA-N
XLogP4.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.39
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 5-[(4-tert-butylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one?
The IUPAC name of 5-[(4-tert-butylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one (CID 135466458) is 5-[(4-tert-butylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one.
What is the SMILES notation for 5-[(4-tert-butylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one?
The canonical SMILES for 5-[(4-tert-butylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one is CC1=C(O)C(C)(Cc2ccc(C(C)(C)C)cc2)SC1=O.
What is the InChIKey of 5-[(4-tert-butylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one?
The InChIKey is DUIZIHUDYQARQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S/c1-11-14(18)17(5,20-15(11)19)10-12-6-8-13(9-7-12)16(2,3)4/h6-9,18H,10H2,1-5H3.
What are the key properties of 5-[(4-tert-butylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one?
5-[(4-tert-butylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one has a molecular weight of 290.43 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one is sourced from PubChem (CID 135466458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).