dimethyl 2-(thiophen-2-ylmethyl)propanedioate

C10H12O4S — CID 14425092

IUPACdimethyl 2-(thiophen-2-ylmethyl)propanedioate
SMILESCOC(=O)C(Cc1cccs1)C(=O)OC
InChIInChI=1S/C10H12O4S/c1-13-9(11)8(10(12)14-2)6-7-4-3-5-15-7/h3-5,8H,6H2,1-2H3
InChIKeyPIIHAJHYNTWOAF-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.25
Rot. Bonds4

About dimethyl 2-(thiophen-2-ylmethyl)propanedioate

dimethyl 2-(thiophen-2-ylmethyl)propanedioate (PubChem CID 14425092) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is dimethyl 2-(thiophen-2-ylmethyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(thiophen-2-ylmethyl)propanedioate
PubChem CID14425092
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Namedimethyl 2-(thiophen-2-ylmethyl)propanedioate
SMILESCOC(=O)C(Cc1cccs1)C(=O)OC
InChIInChI=1S/C10H12O4S/c1-13-9(11)8(10(12)14-2)6-7-4-3-5-15-7/h3-5,8H,6H2,1-2H3
InChIKeyPIIHAJHYNTWOAF-UHFFFAOYSA-N
XLogP1.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl 2-(thiophen-2-ylmethyl)propanedioate 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 dimethyl 2-(thiophen-2-ylmethyl)propanedioate?
The IUPAC name of dimethyl 2-(thiophen-2-ylmethyl)propanedioate (CID 14425092) is dimethyl 2-(thiophen-2-ylmethyl)propanedioate.
What is the SMILES notation for dimethyl 2-(thiophen-2-ylmethyl)propanedioate?
The canonical SMILES for dimethyl 2-(thiophen-2-ylmethyl)propanedioate is COC(=O)C(Cc1cccs1)C(=O)OC.
What is the InChIKey of dimethyl 2-(thiophen-2-ylmethyl)propanedioate?
The InChIKey is PIIHAJHYNTWOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-13-9(11)8(10(12)14-2)6-7-4-3-5-15-7/h3-5,8H,6H2,1-2H3.
What are the key properties of dimethyl 2-(thiophen-2-ylmethyl)propanedioate?
dimethyl 2-(thiophen-2-ylmethyl)propanedioate has a molecular weight of 228.27 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(thiophen-2-ylmethyl)propanedioate is sourced from PubChem (CID 14425092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).