S-tert-butyl 2-(3-oxocyclopentyl)ethanethioate

C11H18O2S — CID 545344

IUPACS-tert-butyl 2-(3-oxocyclopentyl)ethanethioate
SMILESCC(C)(C)SC(=O)CC1CCC(=O)C1
InChIInChI=1S/C11H18O2S/c1-11(2,3)14-10(13)7-8-4-5-9(12)6-8/h8H,4-7H2,1-3H3
InChIKeyQEHWLSPXNXNDOA-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.80
Rot. Bonds2

About S-tert-butyl 2-(3-oxocyclopentyl)ethanethioate

S-tert-butyl 2-(3-oxocyclopentyl)ethanethioate (PubChem CID 545344) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is S-tert-butyl 2-(3-oxocyclopentyl)ethanethioate.

Molecular Properties

Compound NameS-tert-butyl 2-(3-oxocyclopentyl)ethanethioate
PubChem CID545344
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC NameS-tert-butyl 2-(3-oxocyclopentyl)ethanethioate
SMILESCC(C)(C)SC(=O)CC1CCC(=O)C1
InChIInChI=1S/C11H18O2S/c1-11(2,3)14-10(13)7-8-4-5-9(12)6-8/h8H,4-7H2,1-3H3
InChIKeyQEHWLSPXNXNDOA-UHFFFAOYSA-N
XLogP2.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-tert-butyl 2-(3-oxocyclopentyl)ethanethioate 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 S-tert-butyl 2-(3-oxocyclopentyl)ethanethioate?
The IUPAC name of S-tert-butyl 2-(3-oxocyclopentyl)ethanethioate (CID 545344) is S-tert-butyl 2-(3-oxocyclopentyl)ethanethioate.
What is the SMILES notation for S-tert-butyl 2-(3-oxocyclopentyl)ethanethioate?
The canonical SMILES for S-tert-butyl 2-(3-oxocyclopentyl)ethanethioate is CC(C)(C)SC(=O)CC1CCC(=O)C1.
What is the InChIKey of S-tert-butyl 2-(3-oxocyclopentyl)ethanethioate?
The InChIKey is QEHWLSPXNXNDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S/c1-11(2,3)14-10(13)7-8-4-5-9(12)6-8/h8H,4-7H2,1-3H3.
What are the key properties of S-tert-butyl 2-(3-oxocyclopentyl)ethanethioate?
S-tert-butyl 2-(3-oxocyclopentyl)ethanethioate has a molecular weight of 214.33 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 2-(3-oxocyclopentyl)ethanethioate is sourced from PubChem (CID 545344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).