2-(5-fluoro-2-sulfanylphenyl)acetaldehyde

C8H7FOS — CID 87632015

IUPAC2-(5-fluoro-2-sulfanylphenyl)acetaldehyde
SMILESO=CCc1cc(F)ccc1S
InChIInChI=1S/C8H7FOS/c9-7-1-2-8(11)6(5-7)3-4-10/h1-2,4-5,11H,3H2
InChIKeyJBOGILFXYLFYLI-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.86
Rot. Bonds2

About 2-(5-fluoro-2-sulfanylphenyl)acetaldehyde

2-(5-fluoro-2-sulfanylphenyl)acetaldehyde (PubChem CID 87632015) has the molecular formula C8H7FOS and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-(5-fluoro-2-sulfanylphenyl)acetaldehyde.

Molecular Properties

Compound Name2-(5-fluoro-2-sulfanylphenyl)acetaldehyde
PubChem CID87632015
Molecular FormulaC8H7FOS
Molecular Weight170.21 g/mol
Exact Mass170.02
IUPAC Name2-(5-fluoro-2-sulfanylphenyl)acetaldehyde
SMILESO=CCc1cc(F)ccc1S
InChIInChI=1S/C8H7FOS/c9-7-1-2-8(11)6(5-7)3-4-10/h1-2,4-5,11H,3H2
InChIKeyJBOGILFXYLFYLI-UHFFFAOYSA-N
XLogP1.86
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-fluoro-2-(trifluoromethyl)phenyl]acetaldehyde
CID 53403700
2-ethyl-4-fluorobenzenethiol
CID 91874071
2-(5-fluoro-2-hydroxyphenyl)acetaldehyde
CID 87254004
2-(2-ethoxy-5-fluorophenyl)acetaldehyde
CID 83876013
2-[5-fluoro-2-(methoxymethyl)phenyl]acetaldehyde
CID 83876007
4-fluoro-2-(methylsulfanylmethyl)benzenethiol
CID 123278102
2-(2-butoxy-5-fluorophenyl)acetaldehyde
CID 122648996
2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]acetaldehyde
CID 83885042
3-(2-bromo-5-fluorophenyl)propanal
CID 53434280
3-(5-fluoro-2-methylphenyl)propanal
CID 64522520
3-(4-fluoro-2-hydroxyphenyl)propanal
CID 117276586
3-(3-fluoro-4-sulfanylphenyl)propanal
CID 130955685

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-sulfanylphenyl)acetaldehyde?
The IUPAC name of 2-(5-fluoro-2-sulfanylphenyl)acetaldehyde (CID 87632015) is 2-(5-fluoro-2-sulfanylphenyl)acetaldehyde.
What is the SMILES notation for 2-(5-fluoro-2-sulfanylphenyl)acetaldehyde?
The canonical SMILES for 2-(5-fluoro-2-sulfanylphenyl)acetaldehyde is O=CCc1cc(F)ccc1S.
What is the InChIKey of 2-(5-fluoro-2-sulfanylphenyl)acetaldehyde?
The InChIKey is JBOGILFXYLFYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FOS/c9-7-1-2-8(11)6(5-7)3-4-10/h1-2,4-5,11H,3H2.
What are the key properties of 2-(5-fluoro-2-sulfanylphenyl)acetaldehyde?
2-(5-fluoro-2-sulfanylphenyl)acetaldehyde has a molecular weight of 170.21 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-sulfanylphenyl)acetaldehyde is sourced from PubChem (CID 87632015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).