S-(1,4-dioxopentan-2-yl) ethanethioate

C7H10O3S — CID 15130548

IUPACS-(1,4-dioxopentan-2-yl) ethanethioate
SMILESCC(=O)CC(C=O)SC(C)=O
InChIInChI=1S/C7H10O3S/c1-5(9)3-7(4-8)11-6(2)10/h4,7H,3H2,1-2H3
InChIKeyUEQLJYSOGVPAAK-UHFFFAOYSA-N
MW174.22 g/mol
LogP0.81
Rot. Bonds4

About S-(1,4-dioxopentan-2-yl) ethanethioate

S-(1,4-dioxopentan-2-yl) ethanethioate (PubChem CID 15130548) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol. Its IUPAC name is S-(1,4-dioxopentan-2-yl) ethanethioate.

Molecular Properties

Compound NameS-(1,4-dioxopentan-2-yl) ethanethioate
PubChem CID15130548
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC NameS-(1,4-dioxopentan-2-yl) ethanethioate
SMILESCC(=O)CC(C=O)SC(C)=O
InChIInChI=1S/C7H10O3S/c1-5(9)3-7(4-8)11-6(2)10/h4,7H,3H2,1-2H3
InChIKeyUEQLJYSOGVPAAK-UHFFFAOYSA-N
XLogP0.81
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-(1,4-dioxopentan-2-yl) 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-(1,4-dioxopentan-2-yl) ethanethioate?
The IUPAC name of S-(1,4-dioxopentan-2-yl) ethanethioate (CID 15130548) is S-(1,4-dioxopentan-2-yl) ethanethioate.
What is the SMILES notation for S-(1,4-dioxopentan-2-yl) ethanethioate?
The canonical SMILES for S-(1,4-dioxopentan-2-yl) ethanethioate is CC(=O)CC(C=O)SC(C)=O.
What is the InChIKey of S-(1,4-dioxopentan-2-yl) ethanethioate?
The InChIKey is UEQLJYSOGVPAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S/c1-5(9)3-7(4-8)11-6(2)10/h4,7H,3H2,1-2H3.
What are the key properties of S-(1,4-dioxopentan-2-yl) ethanethioate?
S-(1,4-dioxopentan-2-yl) ethanethioate has a molecular weight of 174.22 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,4-dioxopentan-2-yl) ethanethioate is sourced from PubChem (CID 15130548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).