2-(3-fluoro-2-sulfanylphenyl)propanal

C9H9FOS — CID 134640182

IUPAC2-(3-fluoro-2-sulfanylphenyl)propanal
SMILESCC(C=O)c1cccc(F)c1S
InChIInChI=1S/C9H9FOS/c1-6(5-11)7-3-2-4-8(10)9(7)12/h2-6,12H,1H3
InChIKeyIHKIDDUHVBLSHG-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.42
Rot. Bonds2

About 2-(3-fluoro-2-sulfanylphenyl)propanal

2-(3-fluoro-2-sulfanylphenyl)propanal (PubChem CID 134640182) has the molecular formula C9H9FOS and a molecular weight of 184.24 g/mol. Its IUPAC name is 2-(3-fluoro-2-sulfanylphenyl)propanal.

Molecular Properties

Compound Name2-(3-fluoro-2-sulfanylphenyl)propanal
PubChem CID134640182
Molecular FormulaC9H9FOS
Molecular Weight184.24 g/mol
Exact Mass184.04
IUPAC Name2-(3-fluoro-2-sulfanylphenyl)propanal
SMILESCC(C=O)c1cccc(F)c1S
InChIInChI=1S/C9H9FOS/c1-6(5-11)7-3-2-4-8(10)9(7)12/h2-6,12H,1H3
InChIKeyIHKIDDUHVBLSHG-UHFFFAOYSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.42
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-[2,3-bis(sulfanyl)phenyl]propanal
CID 134639273
2-(2-ethyl-3-sulfanylphenyl)propanal
CID 134639691
(2R,3R)-2-fluoro-3-(2-fluorophenyl)butanal
CID 141407367
2-(3-fluoro-4-sulfanylphenyl)propanal
CID 134639403
2-iodo-3-(1-oxopropan-2-yl)benzaldehyde
CID 134640100
2-[(1R)-1-aminoethyl]-6-fluorobenzaldehyde
CID 174983954
2-[3-(difluoromethyl)-2-ethoxyphenyl]propanal
CID 134639454
2-(2-chloro-3-ethylphenyl)propanal
CID 134639593
2-anthracen-1-ylpropanal
CID 123532907
2-(3-ethyl-2-iodophenyl)propanal
CID 134639687
2-(3-fluorophenyl)propanal
CID 20610109
2-(2-hydroxy-3-methoxyphenyl)propanal
CID 83828156

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-sulfanylphenyl)propanal?
The IUPAC name of 2-(3-fluoro-2-sulfanylphenyl)propanal (CID 134640182) is 2-(3-fluoro-2-sulfanylphenyl)propanal.
What is the SMILES notation for 2-(3-fluoro-2-sulfanylphenyl)propanal?
The canonical SMILES for 2-(3-fluoro-2-sulfanylphenyl)propanal is CC(C=O)c1cccc(F)c1S.
What is the InChIKey of 2-(3-fluoro-2-sulfanylphenyl)propanal?
The InChIKey is IHKIDDUHVBLSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FOS/c1-6(5-11)7-3-2-4-8(10)9(7)12/h2-6,12H,1H3.
What are the key properties of 2-(3-fluoro-2-sulfanylphenyl)propanal?
2-(3-fluoro-2-sulfanylphenyl)propanal has a molecular weight of 184.24 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-sulfanylphenyl)propanal is sourced from PubChem (CID 134640182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).