2-decyl-3-hydroxy-4-methyl-2H-thiophen-5-one

C15H26O2S — CID 135964445

IUPAC2-decyl-3-hydroxy-4-methyl-2H-thiophen-5-one
SMILESCCCCCCCCCCC1SC(=O)C(C)=C1O
InChIInChI=1S/C15H26O2S/c1-3-4-5-6-7-8-9-10-11-13-14(16)12(2)15(17)18-13/h13,16H,3-11H2,1-2H3
InChIKeyXWURIKSZFKORHS-UHFFFAOYSA-N
MW270.44 g/mol
LogP4.99
Rot. Bonds9

About 2-decyl-3-hydroxy-4-methyl-2H-thiophen-5-one

2-decyl-3-hydroxy-4-methyl-2H-thiophen-5-one (PubChem CID 135964445) has the molecular formula C15H26O2S and a molecular weight of 270.44 g/mol. Its IUPAC name is 2-decyl-3-hydroxy-4-methyl-2H-thiophen-5-one.

Molecular Properties

Compound Name2-decyl-3-hydroxy-4-methyl-2H-thiophen-5-one
PubChem CID135964445
Molecular FormulaC15H26O2S
Molecular Weight270.44 g/mol
Exact Mass270.17
IUPAC Name2-decyl-3-hydroxy-4-methyl-2H-thiophen-5-one
SMILESCCCCCCCCCCC1SC(=O)C(C)=C1O
InChIInChI=1S/C15H26O2S/c1-3-4-5-6-7-8-9-10-11-13-14(16)12(2)15(17)18-13/h13,16H,3-11H2,1-2H3
InChIKeyXWURIKSZFKORHS-UHFFFAOYSA-N
XLogP4.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 54.99
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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Related Compounds

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2-pentadecylcyclopropan-1-one
CID 70874004
4-hexyl-5-methylcyclopentane-1,3-dione
CID 54288765
3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388
4-undecylcyclopentane-1,2-dione
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3-nonyloxetane-2,4-dione
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6-heptylthian-2-one
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Frequently Asked Questions

What is the IUPAC name of 2-decyl-3-hydroxy-4-methyl-2H-thiophen-5-one?
The IUPAC name of 2-decyl-3-hydroxy-4-methyl-2H-thiophen-5-one (CID 135964445) is 2-decyl-3-hydroxy-4-methyl-2H-thiophen-5-one.
What is the SMILES notation for 2-decyl-3-hydroxy-4-methyl-2H-thiophen-5-one?
The canonical SMILES for 2-decyl-3-hydroxy-4-methyl-2H-thiophen-5-one is CCCCCCCCCCC1SC(=O)C(C)=C1O.
What is the InChIKey of 2-decyl-3-hydroxy-4-methyl-2H-thiophen-5-one?
The InChIKey is XWURIKSZFKORHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2S/c1-3-4-5-6-7-8-9-10-11-13-14(16)12(2)15(17)18-13/h13,16H,3-11H2,1-2H3.
What are the key properties of 2-decyl-3-hydroxy-4-methyl-2H-thiophen-5-one?
2-decyl-3-hydroxy-4-methyl-2H-thiophen-5-one has a molecular weight of 270.44 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-3-hydroxy-4-methyl-2H-thiophen-5-one is sourced from PubChem (CID 135964445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).