Propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate

C₁₀H₁₂O₃S₂ — CID 15588980

About Propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate

Propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate (PubChem CID 15588980) has the molecular formula C₁₀H₁₂O₃S₂ and a molecular weight of 244.34 g/mol. Its IUPAC name is propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate.

Molecular Properties

• Compound Name: Propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate
• PubChem CID: 15588980
• Molecular Formula: C₁₀H₁₂O₃S₂
• Molecular Weight: 244.34 g/mol
• Exact Mass: 244.02
• IUPAC Name: propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate
• SMILES: CCCOC(=O)C(C(C)=O)=C1SC=CS1
• InChI: InChI=1S/C10H12O3S2/c1-3-4-13-9(12)8(7(2)11)10-14-5-6-15-10/h5-6H,3-4H2,1-2H3
• InChIKey: ISBSGSXDOVAFQO-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 43.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	244.34
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate?

The IUPAC name of Propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate (CID 15588980) is propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate.

What is the SMILES notation for Propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate?

The canonical SMILES for Propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate is CCCOC(=O)C(C(C)=O)=C1SC=CS1.

What is the InChIKey of Propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate?

The InChIKey is ISBSGSXDOVAFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S2/c1-3-4-13-9(12)8(7(2)11)10-14-5-6-15-10/h5-6H,3-4H2,1-2H3.

What are the key properties of Propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate?

Propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate has a molecular weight of 244.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate is sourced from PubChem (CID 15588980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15588980 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.