3-(3-fluoro-4-sulfanylphenyl)propanal

C9H9FOS — CID 130955685

IUPAC3-(3-fluoro-4-sulfanylphenyl)propanal
SMILESO=CCCc1ccc(S)c(F)c1
InChIInChI=1S/C9H9FOS/c10-8-6-7(2-1-5-11)3-4-9(8)12/h3-6,12H,1-2H2
InChIKeyHTQWDNJZYUZNRW-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.25
Rot. Bonds3

About 3-(3-fluoro-4-sulfanylphenyl)propanal

3-(3-fluoro-4-sulfanylphenyl)propanal (PubChem CID 130955685) has the molecular formula C9H9FOS and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-(3-fluoro-4-sulfanylphenyl)propanal.

Molecular Properties

Compound Name3-(3-fluoro-4-sulfanylphenyl)propanal
PubChem CID130955685
Molecular FormulaC9H9FOS
Molecular Weight184.24 g/mol
Exact Mass184.04
IUPAC Name3-(3-fluoro-4-sulfanylphenyl)propanal
SMILESO=CCCc1ccc(S)c(F)c1
InChIInChI=1S/C9H9FOS/c10-8-6-7(2-1-5-11)3-4-9(8)12/h3-6,12H,1-2H2
InChIKeyHTQWDNJZYUZNRW-UHFFFAOYSA-N
XLogP2.25
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.25
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

5-(3,4-difluorophenyl)pentanal
CID 82255703
2-hydroxy-2-[5-(3-oxopropyl)-2-sulfanylphenyl]acetic acid
CID 134657511
11-(3,4-difluorophenyl)undecanal
CID 123357909
4-[2-fluoro-4-(3-oxopropyl)phenyl]benzaldehyde
CID 145122990
3-[3-(difluoromethoxy)-4-fluorophenyl]propanal
CID 75406618
3-[4-iodo-3-(trifluoromethyl)phenyl]propanal
CID 134638258
3-(4-chlorophenyl)propanal;dihydrochloride
CID 141114380
3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanal
CID 117278337
3-[2-[2-[2-(2-fluoro-4-propylphenoxy)ethoxy]ethoxy]ethoxy]propanal
CID 176954781
3-[4-(2-fluorophenyl)phenyl]propanal
CID 57240259
3-(4-bromo-3-chloro-5-fluorophenyl)propanal
CID 117418227
ethyl 4-(3-oxopropyl)-2-sulfanylbenzoate
CID 134642627

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-sulfanylphenyl)propanal?
The IUPAC name of 3-(3-fluoro-4-sulfanylphenyl)propanal (CID 130955685) is 3-(3-fluoro-4-sulfanylphenyl)propanal.
What is the SMILES notation for 3-(3-fluoro-4-sulfanylphenyl)propanal?
The canonical SMILES for 3-(3-fluoro-4-sulfanylphenyl)propanal is O=CCCc1ccc(S)c(F)c1.
What is the InChIKey of 3-(3-fluoro-4-sulfanylphenyl)propanal?
The InChIKey is HTQWDNJZYUZNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FOS/c10-8-6-7(2-1-5-11)3-4-9(8)12/h3-6,12H,1-2H2.
What are the key properties of 3-(3-fluoro-4-sulfanylphenyl)propanal?
3-(3-fluoro-4-sulfanylphenyl)propanal has a molecular weight of 184.24 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-sulfanylphenyl)propanal is sourced from PubChem (CID 130955685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).