5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-carbaldehyde

C13H10O4S — CID 113318466

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-carbaldehyde
SMILESO=Cc1ccc(Sc2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C13H10O4S/c14-8-9-1-4-13(17-9)18-10-2-3-11-12(7-10)16-6-5-15-11/h1-4,7-8H,5-6H2
InChIKeySTIFBERLAYGZOX-UHFFFAOYSA-N
MW262.29 g/mol
LogP3.01
Rot. Bonds3

About 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-carbaldehyde

5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-carbaldehyde (PubChem CID 113318466) has the molecular formula C13H10O4S and a molecular weight of 262.29 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-carbaldehyde
PubChem CID113318466
Molecular FormulaC13H10O4S
Molecular Weight262.29 g/mol
Exact Mass262.03
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-carbaldehyde
SMILESO=Cc1ccc(Sc2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C13H10O4S/c14-8-9-1-4-13(17-9)18-10-2-3-11-12(7-10)16-6-5-15-11/h1-4,7-8H,5-6H2
InChIKeySTIFBERLAYGZOX-UHFFFAOYSA-N
XLogP3.01
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-carbaldehyde?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-carbaldehyde (CID 113318466) is 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-carbaldehyde?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-carbaldehyde is O=Cc1ccc(Sc2ccc3c(c2)OCCO3)o1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-carbaldehyde?
The InChIKey is STIFBERLAYGZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4S/c14-8-9-1-4-13(17-9)18-10-2-3-11-12(7-10)16-6-5-15-11/h1-4,7-8H,5-6H2.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-carbaldehyde?
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-carbaldehyde has a molecular weight of 262.29 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-carbaldehyde is sourced from PubChem (CID 113318466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).