3-benzyl-5-hexadecyl-4-hydroxy-5-methylthiophen-2-one

C28H44O2S — CID 135425240

IUPAC3-benzyl-5-hexadecyl-4-hydroxy-5-methylthiophen-2-one
SMILESCCCCCCCCCCCCCCCCC1(C)SC(=O)C(Cc2ccccc2)=C1O
InChIInChI=1S/C28H44O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28(2)26(29)25(27(30)31-28)23-24-20-17-16-18-21-24/h16-18,20-21,29H,3-15,19,22-23H2,1-2H3
InChIKeyGQCYXVVFZJKUEM-UHFFFAOYSA-N
MW444.73 g/mol
LogP8.94
Rot. Bonds17

About 3-benzyl-5-hexadecyl-4-hydroxy-5-methylthiophen-2-one

3-benzyl-5-hexadecyl-4-hydroxy-5-methylthiophen-2-one (PubChem CID 135425240) has the molecular formula C28H44O2S and a molecular weight of 444.73 g/mol. Its IUPAC name is 3-benzyl-5-hexadecyl-4-hydroxy-5-methylthiophen-2-one.

Molecular Properties

Compound Name3-benzyl-5-hexadecyl-4-hydroxy-5-methylthiophen-2-one
PubChem CID135425240
Molecular FormulaC28H44O2S
Molecular Weight444.73 g/mol
Exact Mass444.31
IUPAC Name3-benzyl-5-hexadecyl-4-hydroxy-5-methylthiophen-2-one
SMILESCCCCCCCCCCCCCCCCC1(C)SC(=O)C(Cc2ccccc2)=C1O
InChIInChI=1S/C28H44O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28(2)26(29)25(27(30)31-28)23-24-20-17-16-18-21-24/h16-18,20-21,29H,3-15,19,22-23H2,1-2H3
InChIKeyGQCYXVVFZJKUEM-UHFFFAOYSA-N
XLogP8.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.73
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-hexadecyl-4-hydroxy-5-methylthiophen-2-one?
The IUPAC name of 3-benzyl-5-hexadecyl-4-hydroxy-5-methylthiophen-2-one (CID 135425240) is 3-benzyl-5-hexadecyl-4-hydroxy-5-methylthiophen-2-one.
What is the SMILES notation for 3-benzyl-5-hexadecyl-4-hydroxy-5-methylthiophen-2-one?
The canonical SMILES for 3-benzyl-5-hexadecyl-4-hydroxy-5-methylthiophen-2-one is CCCCCCCCCCCCCCCCC1(C)SC(=O)C(Cc2ccccc2)=C1O.
What is the InChIKey of 3-benzyl-5-hexadecyl-4-hydroxy-5-methylthiophen-2-one?
The InChIKey is GQCYXVVFZJKUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28(2)26(29)25(27(30)31-28)23-24-20-17-16-18-21-24/h16-18,20-21,29H,3-15,19,22-23H2,1-2H3.
What are the key properties of 3-benzyl-5-hexadecyl-4-hydroxy-5-methylthiophen-2-one?
3-benzyl-5-hexadecyl-4-hydroxy-5-methylthiophen-2-one has a molecular weight of 444.73 g/mol, XLogP of 8.94, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-hexadecyl-4-hydroxy-5-methylthiophen-2-one is sourced from PubChem (CID 135425240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).