(5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one

C11H18O2S — CID 135449011

IUPAC(5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one
SMILESCCCCCC[C@@]1(C)SC(=O)C=C1O
InChIInChI=1S/C11H18O2S/c1-3-4-5-6-7-11(2)9(12)8-10(13)14-11/h8,12H,3-7H2,1-2H3/t11-/m1/s1
InChIKeyDRLLWBGRIQDACB-LLVKDONJSA-N
MW214.33 g/mol
LogP3.43
Rot. Bonds5

About (5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one

(5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one (PubChem CID 135449011) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is (5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one.

Molecular Properties

Compound Name(5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one
PubChem CID135449011
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Name(5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one
SMILESCCCCCC[C@@]1(C)SC(=O)C=C1O
InChIInChI=1S/C11H18O2S/c1-3-4-5-6-7-11(2)9(12)8-10(13)14-11/h8,12H,3-7H2,1-2H3/t11-/m1/s1
InChIKeyDRLLWBGRIQDACB-LLVKDONJSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 53.43
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'}

Analyze (5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one?
The IUPAC name of (5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one (CID 135449011) is (5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one.
What is the SMILES notation for (5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one?
The canonical SMILES for (5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one is CCCCCC[C@@]1(C)SC(=O)C=C1O.
What is the InChIKey of (5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one?
The InChIKey is DRLLWBGRIQDACB-LLVKDONJSA-N. The full InChI is InChI=1S/C11H18O2S/c1-3-4-5-6-7-11(2)9(12)8-10(13)14-11/h8,12H,3-7H2,1-2H3/t11-/m1/s1.
What are the key properties of (5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one?
(5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one has a molecular weight of 214.33 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one is sourced from PubChem (CID 135449011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).