3-fluoro-4-methylsulfanylbenzaldehyde

C8H7FOS — CID 11275257

IUPAC3-fluoro-4-methylsulfanylbenzaldehyde
SMILESCSc1ccc(C=O)cc1F
InChIInChI=1S/C8H7FOS/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5H,1H3
InChIKeyWZMUVXIXRLICBM-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.36
Rot. Bonds2

About 3-fluoro-4-methylsulfanylbenzaldehyde

3-fluoro-4-methylsulfanylbenzaldehyde (PubChem CID 11275257) has the molecular formula C8H7FOS and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-fluoro-4-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-methylsulfanylbenzaldehyde
PubChem CID11275257
Molecular FormulaC8H7FOS
Molecular Weight170.21 g/mol
Exact Mass170.02
IUPAC Name3-fluoro-4-methylsulfanylbenzaldehyde
SMILESCSc1ccc(C=O)cc1F
InChIInChI=1S/C8H7FOS/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5H,1H3
InChIKeyWZMUVXIXRLICBM-UHFFFAOYSA-N
XLogP2.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylsulfanylbenzaldehyde?
The IUPAC name of 3-fluoro-4-methylsulfanylbenzaldehyde (CID 11275257) is 3-fluoro-4-methylsulfanylbenzaldehyde.
What is the SMILES notation for 3-fluoro-4-methylsulfanylbenzaldehyde?
The canonical SMILES for 3-fluoro-4-methylsulfanylbenzaldehyde is CSc1ccc(C=O)cc1F.
What is the InChIKey of 3-fluoro-4-methylsulfanylbenzaldehyde?
The InChIKey is WZMUVXIXRLICBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FOS/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5H,1H3.
What are the key properties of 3-fluoro-4-methylsulfanylbenzaldehyde?
3-fluoro-4-methylsulfanylbenzaldehyde has a molecular weight of 170.21 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methylsulfanylbenzaldehyde is sourced from PubChem (CID 11275257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).