2-fluoro-4-methylsulfanylbenzaldehyde

C8H7FOS — CID 74891341

IUPAC2-fluoro-4-methylsulfanylbenzaldehyde
SMILESCSc1ccc(C=O)c(F)c1
InChIInChI=1S/C8H7FOS/c1-11-7-3-2-6(5-10)8(9)4-7/h2-5H,1H3
InChIKeyGRLQTWGORARDOB-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.36
Rot. Bonds2

About 2-fluoro-4-methylsulfanylbenzaldehyde

2-fluoro-4-methylsulfanylbenzaldehyde (PubChem CID 74891341) has the molecular formula C8H7FOS and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-fluoro-4-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name2-fluoro-4-methylsulfanylbenzaldehyde
PubChem CID74891341
Molecular FormulaC8H7FOS
Molecular Weight170.21 g/mol
Exact Mass170.02
IUPAC Name2-fluoro-4-methylsulfanylbenzaldehyde
SMILESCSc1ccc(C=O)c(F)c1
InChIInChI=1S/C8H7FOS/c1-11-7-3-2-6(5-10)8(9)4-7/h2-5H,1H3
InChIKeyGRLQTWGORARDOB-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 2-fluoro-4-methylsulfanylbenzaldehyde?
The IUPAC name of 2-fluoro-4-methylsulfanylbenzaldehyde (CID 74891341) is 2-fluoro-4-methylsulfanylbenzaldehyde.
What is the SMILES notation for 2-fluoro-4-methylsulfanylbenzaldehyde?
The canonical SMILES for 2-fluoro-4-methylsulfanylbenzaldehyde is CSc1ccc(C=O)c(F)c1.
What is the InChIKey of 2-fluoro-4-methylsulfanylbenzaldehyde?
The InChIKey is GRLQTWGORARDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FOS/c1-11-7-3-2-6(5-10)8(9)4-7/h2-5H,1H3.
What are the key properties of 2-fluoro-4-methylsulfanylbenzaldehyde?
2-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 2-fluoro-4-methylsulfanylbenzaldehyde is sourced from PubChem (CID 74891341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).