3-fluoro-4-(oxetan-3-ylsulfanyl)benzaldehyde

C10H9FO2S — CID 79333448

IUPAC3-fluoro-4-(oxetan-3-ylsulfanyl)benzaldehyde
SMILESO=Cc1ccc(SC2COC2)c(F)c1
InChIInChI=1S/C10H9FO2S/c11-9-3-7(4-12)1-2-10(9)14-8-5-13-6-8/h1-4,8H,5-6H2
InChIKeyQRLXQUBTXNOYBT-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.13
Rot. Bonds3

About 3-fluoro-4-(oxetan-3-ylsulfanyl)benzaldehyde

3-fluoro-4-(oxetan-3-ylsulfanyl)benzaldehyde (PubChem CID 79333448) has the molecular formula C10H9FO2S and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-fluoro-4-(oxetan-3-ylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-(oxetan-3-ylsulfanyl)benzaldehyde
PubChem CID79333448
Molecular FormulaC10H9FO2S
Molecular Weight212.25 g/mol
Exact Mass212.03
IUPAC Name3-fluoro-4-(oxetan-3-ylsulfanyl)benzaldehyde
SMILESO=Cc1ccc(SC2COC2)c(F)c1
InChIInChI=1S/C10H9FO2S/c11-9-3-7(4-12)1-2-10(9)14-8-5-13-6-8/h1-4,8H,5-6H2
InChIKeyQRLXQUBTXNOYBT-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.13
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 3-fluoro-4-(oxetan-3-ylsulfanyl)benzaldehyde?
The IUPAC name of 3-fluoro-4-(oxetan-3-ylsulfanyl)benzaldehyde (CID 79333448) is 3-fluoro-4-(oxetan-3-ylsulfanyl)benzaldehyde.
What is the SMILES notation for 3-fluoro-4-(oxetan-3-ylsulfanyl)benzaldehyde?
The canonical SMILES for 3-fluoro-4-(oxetan-3-ylsulfanyl)benzaldehyde is O=Cc1ccc(SC2COC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(oxetan-3-ylsulfanyl)benzaldehyde?
The InChIKey is QRLXQUBTXNOYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO2S/c11-9-3-7(4-12)1-2-10(9)14-8-5-13-6-8/h1-4,8H,5-6H2.
What are the key properties of 3-fluoro-4-(oxetan-3-ylsulfanyl)benzaldehyde?
3-fluoro-4-(oxetan-3-ylsulfanyl)benzaldehyde has a molecular weight of 212.25 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(oxetan-3-ylsulfanyl)benzaldehyde is sourced from PubChem (CID 79333448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).