oxan-4-ylmethyl 4-sulfanylthiophene-2-carboxylate

C11H14O3S2 — CID 107018742

IUPACoxan-4-ylmethyl 4-sulfanylthiophene-2-carboxylate
SMILESO=C(OCC1CCOCC1)c1cc(S)cs1
InChIInChI=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
InChIKeyVFLUEFKBCNJQBU-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.62
Rot. Bonds3

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 Nameoxan-4-ylmethyl 4-sulfanylthiophene-2-carboxylate
PubChem CID107018742
Molecular FormulaC11H14O3S2
Molecular Weight258.36 g/mol
Exact Mass258.04
IUPAC Nameoxan-4-ylmethyl 4-sulfanylthiophene-2-carboxylate
SMILESO=C(OCC1CCOCC1)c1cc(S)cs1
InChIInChI=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
InChIKeyVFLUEFKBCNJQBU-UHFFFAOYSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).