2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetaldehyde

C17H14O3S — CID 88927974

IUPAC2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetaldehyde
SMILESO=CCSCc1ccccc1C1=COc2ccccc2O1
InChIInChI=1S/C17H14O3S/c18-9-10-21-12-13-5-1-2-6-14(13)17-11-19-15-7-3-4-8-16(15)20-17/h1-9,11H,10,12H2
InChIKeyCTGAPZLINPLTLX-UHFFFAOYSA-N
MW298.36 g/mol
LogP3.89
Rot. Bonds5

About 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetaldehyde

2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetaldehyde (PubChem CID 88927974) has the molecular formula C17H14O3S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetaldehyde.

Molecular Properties

Compound Name2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetaldehyde
PubChem CID88927974
Molecular FormulaC17H14O3S
Molecular Weight298.36 g/mol
Exact Mass298.07
IUPAC Name2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetaldehyde
SMILESO=CCSCc1ccccc1C1=COc2ccccc2O1
InChIInChI=1S/C17H14O3S/c18-9-10-21-12-13-5-1-2-6-14(13)17-11-19-15-7-3-4-8-16(15)20-17/h1-9,11H,10,12H2
InChIKeyCTGAPZLINPLTLX-UHFFFAOYSA-N
XLogP3.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetaldehyde?
The IUPAC name of 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetaldehyde (CID 88927974) is 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetaldehyde.
What is the SMILES notation for 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetaldehyde?
The canonical SMILES for 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetaldehyde is O=CCSCc1ccccc1C1=COc2ccccc2O1.
What is the InChIKey of 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetaldehyde?
The InChIKey is CTGAPZLINPLTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3S/c18-9-10-21-12-13-5-1-2-6-14(13)17-11-19-15-7-3-4-8-16(15)20-17/h1-9,11H,10,12H2.
What are the key properties of 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetaldehyde?
2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetaldehyde has a molecular weight of 298.36 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,4-benzodioxin-3-yl)phenyl]methylsulfanyl]acetaldehyde is sourced from PubChem (CID 88927974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).