Oxan-4-ylmethyl 4-sulfanylthiophene-2-carboxylate

C₁₁H₁₄O₃S₂ — CID 107018742

About Oxan-4-ylmethyl 4-sulfanylthiophene-2-carboxylate

Oxan-4-ylmethyl 4-sulfanylthiophene-2-carboxylate (PubChem CID 107018742) has the molecular formula C₁₁H₁₄O₃S₂ and a molecular weight of 258.36 g/mol. Its IUPAC name is oxan-4-ylmethyl 4-sulfanylthiophene-2-carboxylate.

Molecular Properties

• Compound Name: Oxan-4-ylmethyl 4-sulfanylthiophene-2-carboxylate
• PubChem CID: 107018742
• Molecular Formula: C₁₁H₁₄O₃S₂
• Molecular Weight: 258.36 g/mol
• Exact Mass: 258.04
• IUPAC Name: oxan-4-ylmethyl 4-sulfanylthiophene-2-carboxylate
• SMILES: O=C(OCC1CCOCC1)c1cc(S)cs1
• InChI: InChI=1S/C11H14O3S2/c12-11(10-5-9(15)7-16-10)14-6-8-1-3-13-4-2-8/h5,7-8,15H,1-4,6H2
• InChIKey: VFLUEFKBCNJQBU-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 35.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	258.36
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Oxan-4-ylmethyl 4-sulfanylthiophene-2-carboxylate?

The IUPAC name of Oxan-4-ylmethyl 4-sulfanylthiophene-2-carboxylate (CID 107018742) is oxan-4-ylmethyl 4-sulfanylthiophene-2-carboxylate.

What is the SMILES notation for Oxan-4-ylmethyl 4-sulfanylthiophene-2-carboxylate?

The canonical SMILES for Oxan-4-ylmethyl 4-sulfanylthiophene-2-carboxylate is O=C(OCC1CCOCC1)c1cc(S)cs1.

What is the InChIKey of Oxan-4-ylmethyl 4-sulfanylthiophene-2-carboxylate?

The InChIKey is VFLUEFKBCNJQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S2/c12-11(10-5-9(15)7-16-10)14-6-8-1-3-13-4-2-8/h5,7-8,15H,1-4,6H2.

What are the key properties of Oxan-4-ylmethyl 4-sulfanylthiophene-2-carboxylate?

Oxan-4-ylmethyl 4-sulfanylthiophene-2-carboxylate has a molecular weight of 258.36 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Oxan-4-ylmethyl 4-sulfanylthiophene-2-carboxylate is sourced from PubChem (CID 107018742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 107018742 — identifiers, structure, computed properties (public domain)

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