tert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate;hydrate

C11H14O5S — CID 134995665

IUPACtert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate;hydrate
SMILESCC(C)(C)OC(=O)C(=O)C(=O)c1cccs1.O
InChIInChI=1S/C11H12O4S.H2O/c1-11(2,3)15-10(14)9(13)8(12)7-5-4-6-16-7;/h4-6H,1-3H3;1H2
InChIKeyMRLOWAFFDKVBSA-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.02
Rot. Bonds3

About tert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate;hydrate

tert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate;hydrate (PubChem CID 134995665) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is tert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate;hydrate.

Molecular Properties

Compound Nametert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate;hydrate
PubChem CID134995665
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Nametert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate;hydrate
SMILESCC(C)(C)OC(=O)C(=O)C(=O)c1cccs1.O
InChIInChI=1S/C11H12O4S.H2O/c1-11(2,3)15-10(14)9(13)8(12)7-5-4-6-16-7;/h4-6H,1-3H3;1H2
InChIKeyMRLOWAFFDKVBSA-UHFFFAOYSA-N
XLogP1.02
TPSA91.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze tert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate;hydrate 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 tert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate;hydrate?
The IUPAC name of tert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate;hydrate (CID 134995665) is tert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate;hydrate.
What is the SMILES notation for tert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate;hydrate?
The canonical SMILES for tert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate;hydrate is CC(C)(C)OC(=O)C(=O)C(=O)c1cccs1.O.
What is the InChIKey of tert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate;hydrate?
The InChIKey is MRLOWAFFDKVBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S.H2O/c1-11(2,3)15-10(14)9(13)8(12)7-5-4-6-16-7;/h4-6H,1-3H3;1H2.
What are the key properties of tert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate;hydrate?
tert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate;hydrate has a molecular weight of 258.29 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate;hydrate is sourced from PubChem (CID 134995665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).