ethyl 3-(2-oxothiolan-3-yl)propanoate

C9H14O3S — CID 11041823

IUPACethyl 3-(2-oxothiolan-3-yl)propanoate
SMILESCCOC(=O)CCC1CCSC1=O
InChIInChI=1S/C9H14O3S/c1-2-12-8(10)4-3-7-5-6-13-9(7)11/h7H,2-6H2,1H3
InChIKeyQPBGUMQHELYSIP-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.61
Rot. Bonds4

About ethyl 3-(2-oxothiolan-3-yl)propanoate

ethyl 3-(2-oxothiolan-3-yl)propanoate (PubChem CID 11041823) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is ethyl 3-(2-oxothiolan-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-oxothiolan-3-yl)propanoate
PubChem CID11041823
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Nameethyl 3-(2-oxothiolan-3-yl)propanoate
SMILESCCOC(=O)CCC1CCSC1=O
InChIInChI=1S/C9H14O3S/c1-2-12-8(10)4-3-7-5-6-13-9(7)11/h7H,2-6H2,1H3
InChIKeyQPBGUMQHELYSIP-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-(2-oxothiolan-3-yl)propanoate 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 ethyl 3-(2-oxothiolan-3-yl)propanoate?
The IUPAC name of ethyl 3-(2-oxothiolan-3-yl)propanoate (CID 11041823) is ethyl 3-(2-oxothiolan-3-yl)propanoate.
What is the SMILES notation for ethyl 3-(2-oxothiolan-3-yl)propanoate?
The canonical SMILES for ethyl 3-(2-oxothiolan-3-yl)propanoate is CCOC(=O)CCC1CCSC1=O.
What is the InChIKey of ethyl 3-(2-oxothiolan-3-yl)propanoate?
The InChIKey is QPBGUMQHELYSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-2-12-8(10)4-3-7-5-6-13-9(7)11/h7H,2-6H2,1H3.
What are the key properties of ethyl 3-(2-oxothiolan-3-yl)propanoate?
ethyl 3-(2-oxothiolan-3-yl)propanoate has a molecular weight of 202.27 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-oxothiolan-3-yl)propanoate is sourced from PubChem (CID 11041823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).