5-benzylsulfanylfuran-2-carbaldehyde

C12H10O2S — CID 63803359

IUPAC5-benzylsulfanylfuran-2-carbaldehyde
SMILESO=Cc1ccc(SCc2ccccc2)o1
InChIInChI=1S/C12H10O2S/c13-8-11-6-7-12(14-11)15-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyGFZUFNADGZBQMX-UHFFFAOYSA-N
MW218.28 g/mol
LogP3.38
Rot. Bonds4

About 5-benzylsulfanylfuran-2-carbaldehyde

5-benzylsulfanylfuran-2-carbaldehyde (PubChem CID 63803359) has the molecular formula C12H10O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is 5-benzylsulfanylfuran-2-carbaldehyde.

Molecular Properties

Compound Name5-benzylsulfanylfuran-2-carbaldehyde
PubChem CID63803359
Molecular FormulaC12H10O2S
Molecular Weight218.28 g/mol
Exact Mass218.04
IUPAC Name5-benzylsulfanylfuran-2-carbaldehyde
SMILESO=Cc1ccc(SCc2ccccc2)o1
InChIInChI=1S/C12H10O2S/c13-8-11-6-7-12(14-11)15-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyGFZUFNADGZBQMX-UHFFFAOYSA-N
XLogP3.38
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanylfuran-2-carbaldehyde?
The IUPAC name of 5-benzylsulfanylfuran-2-carbaldehyde (CID 63803359) is 5-benzylsulfanylfuran-2-carbaldehyde.
What is the SMILES notation for 5-benzylsulfanylfuran-2-carbaldehyde?
The canonical SMILES for 5-benzylsulfanylfuran-2-carbaldehyde is O=Cc1ccc(SCc2ccccc2)o1.
What is the InChIKey of 5-benzylsulfanylfuran-2-carbaldehyde?
The InChIKey is GFZUFNADGZBQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S/c13-8-11-6-7-12(14-11)15-9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 5-benzylsulfanylfuran-2-carbaldehyde?
5-benzylsulfanylfuran-2-carbaldehyde has a molecular weight of 218.28 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanylfuran-2-carbaldehyde is sourced from PubChem (CID 63803359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).