2-methyl-4-pentan-3-ylsulfanylcyclopentane-1,3-dione

C11H18O2S — CID 123356776

IUPAC2-methyl-4-pentan-3-ylsulfanylcyclopentane-1,3-dione
SMILESCCC(CC)SC1CC(=O)C(C)C1=O
InChIInChI=1S/C11H18O2S/c1-4-8(5-2)14-10-6-9(12)7(3)11(10)13/h7-8,10H,4-6H2,1-3H3
InChIKeyGDDKHKPUMLAYAL-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.45
Rot. Bonds4

About 2-methyl-4-pentan-3-ylsulfanylcyclopentane-1,3-dione

2-methyl-4-pentan-3-ylsulfanylcyclopentane-1,3-dione (PubChem CID 123356776) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is 2-methyl-4-pentan-3-ylsulfanylcyclopentane-1,3-dione.

Molecular Properties

Compound Name2-methyl-4-pentan-3-ylsulfanylcyclopentane-1,3-dione
PubChem CID123356776
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Name2-methyl-4-pentan-3-ylsulfanylcyclopentane-1,3-dione
SMILESCCC(CC)SC1CC(=O)C(C)C1=O
InChIInChI=1S/C11H18O2S/c1-4-8(5-2)14-10-6-9(12)7(3)11(10)13/h7-8,10H,4-6H2,1-3H3
InChIKeyGDDKHKPUMLAYAL-UHFFFAOYSA-N
XLogP2.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-methyl-4-pentan-3-ylsulfanylcyclopentane-1,3-dione 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 2-methyl-4-pentan-3-ylsulfanylcyclopentane-1,3-dione?
The IUPAC name of 2-methyl-4-pentan-3-ylsulfanylcyclopentane-1,3-dione (CID 123356776) is 2-methyl-4-pentan-3-ylsulfanylcyclopentane-1,3-dione.
What is the SMILES notation for 2-methyl-4-pentan-3-ylsulfanylcyclopentane-1,3-dione?
The canonical SMILES for 2-methyl-4-pentan-3-ylsulfanylcyclopentane-1,3-dione is CCC(CC)SC1CC(=O)C(C)C1=O.
What is the InChIKey of 2-methyl-4-pentan-3-ylsulfanylcyclopentane-1,3-dione?
The InChIKey is GDDKHKPUMLAYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S/c1-4-8(5-2)14-10-6-9(12)7(3)11(10)13/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 2-methyl-4-pentan-3-ylsulfanylcyclopentane-1,3-dione?
2-methyl-4-pentan-3-ylsulfanylcyclopentane-1,3-dione has a molecular weight of 214.33 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-pentan-3-ylsulfanylcyclopentane-1,3-dione is sourced from PubChem (CID 123356776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).